Wat is N-methyl-2-pyrrolidone?

N-methyl-2-pyrrolidone (CAS 872-50-4) is een chemische verbinding met de brutoformule C5H9NO en een molmassa van 99.13 g/mol. Chemische gegevens van PubChem (National Institutes of Health, USA).

Wat is het CAS-nummer van N-methyl-2-pyrrolidone?

Het CAS-nummer (Chemical Abstracts Service) van N-methyl-2-pyrrolidone is 872-50-4.

Wat is de chemische formule van N-methyl-2-pyrrolidone?

De brutoformule van N-methyl-2-pyrrolidone is C5H9NO. IUPAC-naam: 1-methylpyrrolidin-2-one.

Waar N-methyl-2-pyrrolidone (CAS 872-50-4) kopen?

N-methyl-2-pyrrolidone (CAS 872-50-4) is verkrijgbaar in de winkel Eapearl Chemical: https://epchems.online/products/n-methyl-2-pyrrolidone/. Actuele prijs- en beschikbaarheidsinformatie vindt u op de productpagina.

N-Methyl-2-pyrrolidone

NMP

CAS 872-50-4 EC 212-828-1 C5H9NO Other CLP Danger

📄 Veiligheidsinformatieblad downloaden (PDF)

MolGod_SDSCARD_1

REACH 2020/878

v1 · 22.09.2026

Specification

Product Name	N-Methyl-2-pyrrolidone
Other Names	NMP
CAS No.	872-50-4
EINECS No.	212-828-1
MF	C5H9NO
Molecular weight	99.13
Purity	99.50%
Appearance	Colorless and transparent oily liquid
Density	1.028 g/mL at 25 °C
Melting point	-24 °C
Boiling point	202°C
Flashing point	187 °F

Values are typical for the standard grade. Tighter specifications are available — state the target in your inquiry and we confirm against the production batch.

Hazard classification

Danger

Harmonised classification (EU) — ECHA Annex VI (harmonised, ATP 23; 2026-07-07)

H360D May damage the unborn child
H335 May cause respiratory irritation
H315 Causes skin irritation
H319 Causes serious eye irritation

European Chemicals Agency. "N-methyl-2-pyrrolidone; 1-methyl-2-pyrrolidone, Index No. 606-021-00-7." In Table 3 of Annex VI to Regulation (EC) No 1272/2008 (CLP Regulation), 23rd Adaptation to Technical Progress (harmonised list as of 2026-07-07). Helsinki: European Chemicals Agency, 2026. https://echa.europa.eu/information-on-chemicals/annex-vi-to-clp.

Packaging and shipping

Drum200 kg

IBC Drum1000 kg

ISO tank (20ft)24–26 m³

ISO tank (40ft)48–50 m³

N-Methyl-2-pyrrolidone (NMP, CAS 872-50-4) is a high-purity polar aprotic solvent with excellent chemical stability, high boiling point, and strong solvency. It is a colorless transparent liquid at room temperature with low volatility and mild odor.
With molecular formula C₅H₉NO and molecular weight 99.13, it shows excellent compatibility with water and most organic solvents. Our NMP is mainly supplied as electronic or industrial grade with strict quality control, low moisture and impurity content, and stable performance.
It is widely used in lithium-ion battery processing, chemical synthesis, and polymer production. As a key raw material in the new energy and advanced materials industry, it ensures high efficiency and stable performance in various applications.

N-Methyl-2-pyrrolidone (NMP) Multi-functional Solution | Covers lithium-ion battery processing, chemical synthesis and industrial cleaning | Stable supply & reliable quality

Product Description

N-Methyl-2-pyrrolidone (NMP, CAS 872-50-4) is an important high-purity organic solvent widely used in the lithium-ion battery and advanced materials industry.

It has strong solvency, excellent chemical stability, and a high boiling point, making it an essential solvent in battery electrode processing and coating applications.

It appears as a colorless transparent liquid at room temperature with low volatility and mild odor. Our NMP is produced as electronic grade with purity over 99.90%, strict control of moisture, metal ions, and other impurities, ensuring stable and consistent quality for industrial use.

NMP is mainly used in lithium-ion battery manufacturing, especially as a solvent for electrode slurry preparation, usually combined with binders such as PVDF to ensure uniform coating, improve adhesion, and enhance battery performance and cycle life.

It is also applied in chemical synthesis, polymer manufacturing, and industrial cleaning as a highly efficient solvent. In usage, NMP is handled under dry and sealed conditions to avoid moisture absorption and contamination.

It is widely applied in lithium-ion batteries, semiconductors, and engineering plastics industries. With high efficiency and stable performance, NMP has become an indispensable basic material in modern energy and chemical industries.

N-Methyl-2-pyrrolidone (NMP) Multi-functional Solution | Covers lithium-ion battery processing, chemical synthesis and industrial cleaning | Stable supply & reliable quality

Delivery&Payment method

N-Methyl-2-pyrrolidone (NMP) Multi-functional Solution | Covers lithium-ion battery processing, chemical synthesis and industrial cleaning | Stable supply & reliable quality

Frequently asked

In what packaging is N-Methyl-2-pyrrolidone shipped?

Standard formats are Drum (200 kg), IBC Drum (1000 kg), ISO tank (20ft) (24–26 m³), ISO tank (40ft) (48–50 m³). Other packaging can be arranged for full-container orders.

Is a safety data sheet available for N-Methyl-2-pyrrolidone?

Yes, on request. Safety data sheets are issued per grade and destination market; state the country of import in your inquiry.

What purity do you supply?

The standard grade is 99.50%. Tighter specifications are confirmed against the production batch before shipment.

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🧬 3D-molecuulvisualisator

Gegevens overgenomen uit regelgevende registers en vakliteratuur, met vermelding van bron en editie. Zij vervangen niet het veiligheidsinformatieblad van de leverancier. Velden zonder vastgelegde bron zijn als zodanig gemarkeerd.

📊 Fysisch-chemische gegevens — CAS 872-50-4MolGod_PROPHUB_MAIN

📊 Fysisch-chemische eigenschappen

Snel overzicht

Formule: C₅H₉NO

MW: 99.13 g/mol

CAS: 872-50-4

Uiterlijk: Clear liquid

Geur: Mild amine odor

Gedetailleerde eigenschappen

A supplement to the „Physicochemical properties (database)” table below — repeated values are shown only once.

Eigenschap	Waarde	Bron
Dichtheid (ρ)	1.03 at 25 °C (USCG, 1999) - Denser than water; will sink^[1]^[2]	CAMEO Chemicals ↗
Smeltpunt (mp)	-22.8 °C (NTP, 1992)^[1]	CAMEO Chemicals ↗
Kookpunt (bp)	202.2 °C at 760 mmHg (NTP, 1992)	CAMEO Chemicals ↗
Vlampunt	95.6 °C (NTP, 1992)^[1]	CAMEO Chemicals ↗
Dampdruk	0.34 [mmHg]^[2]	Haz-Map, Information on Hazardous Chemicals and Occupational Diseases ↗
Wateroplosbaarheid	greater than or equal to 100 mg/mL at 20 °C (NTP, 1992)	CAMEO Chemicals ↗
Viscositeit (η)	1.65 cP at 25 °C^[2]^[3]	Hazardous Substances Data Bank (HSDB) ↗
Brekingsindex (n_D)	MAX ABSORPTION (METHANOL): 205 NM (LOG E= 3.46); INDEX OF REFRACTION: 1.4684 AT 20 °C/D; SADTLER REFERENCE NUMBER: 6528 (IR, PRISM); 116 (VARIAN, NMR)^[3]	Hazardous Substances Data Bank (HSDB) ↗

🔬 Geavanceerde eigenschappen

Chemische identificatoren

SMILES: CN1CCCC1=O

InChI: InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3

InChIKey: SECXISVLQFMRJM-UHFFFAOYSA-N

Gegevensbronnen: CAMEO Chemicals, Haz-Map, Information on Hazardous Chemicals and Occupational Diseases, Hazardous Substances Data Bank (HSDB)

Laatst bijgewerkt: 2026-09-21

📚 Wetenschappelijke referenties (Chicago Author-Date) (3 bronnen)

DECHEMA, PTB, and BAM. CHEMSAFE - Database of Evaluated Safety Characteristics for the Avoidance of Explosions. Frankfurt am Main: DECHEMA e.V.; Braunschweig/Berlin: Physikalisch-Technische Bundesanstalt and Bundesanstalt fur Materialforschung und -prufung. ↗ dotyczy: Dichtheid (ρ) · Smeltpunt (mp) · Vlampunt
PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ dotyczy: Dichtheid (ρ) · Dampdruk · Viscositeit (η)
NLM. Hazardous Substances Data Bank (HSDB). National Library of Medicine. ↗ dotyczy: Viscositeit (η) · Brekingsindex (nD)

Eigenschap	Waarde	Eenheid	Conditions	Source
Smeltpunt	-23.09 ^[1]^[2]	°C	1 atm	No primary source
Kookpunt	202 ^[2]^[3]	°C		No primary source
Wateroplosbaarheid	miscible	—	qualitative description (no numerical value)	No primary source
Dichtheid (ρ)	1.03 ^[1]^[2]	g/cm³		No primary source
logP (octanol/water)	-0.5 ^[4]	—		No primary source

Chemisch overzicht: N-methyl-2-pyrrolidoneMolGod_OVERVIEW_1

Molecuulformule	C₅H₉NO^[1]
Molecuulmassa	99.13 g/mol^[1]
Smeltpunt	-23.09 °C^[1]^[2]
Kookpunt	202 °C^[1]^[3]
Dichtheid	1.03 g/cm³^[1]^[2]
LogP (lipofiliteit)	-0.5^[1]
IUPAC-naam	1-methylpyrrolidin-2-one^[1]
SMILES	`CN1CCCC1=O`^[1]
InChIKey	`SECXISVLQFMRJM-UHFFFAOYSA-N`^[1]

Synoniemen: 1-METHYL-2-PYRROLIDINONE · 872-50-4 · N-Methyl-2-pyrrolidone · N-Methylpyrrolidone · N-Methyl-2-pyrrolidinone

Gegevensbronnen: PubChem (NLM/NIH)
Laatst bijgewerkt: 2026-09-21

📚 Wetenschappelijke referenties (Chicago Author-Date) (3 bronnen)

PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ dotyczy: Molecuulformule · Molecuulmassa · Smeltpunt · Kookpunt · Dichtheid · LogP (lipofiliteit) · IUPAC-naam · SMILES · InChIKey
DECHEMA, PTB, and BAM. CHEMSAFE - Database of Evaluated Safety Characteristics for the Avoidance of Explosions. Frankfurt am Main: DECHEMA e.V.; Braunschweig/Berlin: Physikalisch-Technische Bundesanstalt and Bundesanstalt fur Materialforschung und -prufung. ↗ dotyczy: Smeltpunt · Dichtheid
NIST. Chemistry WebBook, SRD 69. National Institute of Standards and Technology. ↗ dotyczy: Kookpunt

WETENSCHAPPELIJK ONDERZOEK

[1]PubMed2022

Workplace environmental exposure level guide: n-Methyl-2-pyrrolidone.

(2022). "Workplace environmental exposure level guide: n-Methyl-2-pyrrolidone.". Toxicology and industrial health. https://doi.org/10.1177/07482337221093838

[2]CrossRef2020

Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 5 (1-methyl-4-phenylpyrrolidin-2-one)

O.V. Ilyichova, M.J. Scanlon, P.E. Thompson. (2020). "Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 5 (1-methyl-4-phenylpyrrolidin-2-one)". https://doi.org/10.

[3]CrossRef2020

Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 7b (1-methyl-4-(4-(piperidin-1-ylsulfonyl)phenyl)pyrrolidin-2-one)

O.V. Ilyichova, M.J. Scanlon, P.E. Thompson. (2020). "Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 7b (1-methyl-4-(4-(piperidin-1-ylsulfonyl)phenyl)pyrrolidin

[4]CrossRef2017

Viscosity of N-methylpyrrolidin-2-one

Christian Wohlfarth. (2017). "Viscosity of N-methylpyrrolidin-2-one". Viscosity of Pure Organic Liquids and Binary Liquid Mixtures. https://doi.org/10.1007/978-3-662-49218-5_144

[5]CrossRef2017

Refractive index of N-methylpyrrolidin-2-one

Christian Wohlfarth. (2017). "Refractive index of N-methylpyrrolidin-2-one". Optical Constants. https://doi.org/10.1007/978-3-662-49236-9_177

[6]Doaj2016

Crystal structure of poly[bis(ammonium) [bis(μ4-benzene-1,3,5-tricarboxylato)dizincate] 1-methylpyrrolidin-2-one disolvate]

Carlos Ordonez, Marina S. Fonari, Qiang Wei et al.. (2016). "Crystal structure of poly[bis(ammonium) [bis(μ4-benzene-1,3,5-tricarboxylato)dizincate] 1-methylpyrrolidin-2-one disolvate]". Acta Crystall

[7]PubMed2016

N-methyl pyrrolidone (NMP) ameliorates the hypoxia-reduced osteoblast differentiation via inhibiting the NF-κB signaling.

Li Q, Liu R, Zhao J et al.. (2016). "N-methyl pyrrolidone (NMP) ameliorates the hypoxia-reduced osteoblast differentiation via inhibiting the NF-κB signaling.". The Journal of toxicological sciences.

[8]Europe PMC2015

NMR spectroscopy and theoretical calculations in the conformational analysis of 1-methylpyrrolidin-2-one 3-halo-derivatives.

et al.. (2015). "NMR spectroscopy and theoretical calculations in the conformational analysis of 1-methylpyrrolidin-2-one 3-halo-derivatives.". https://doi.org/10.1021/jp512378g

📚 Wetenschappelijke referenties (Chicago Author-Date) 18 refs · 4 baz

MOLECULE Bibliografie per CAS (live uit 13+ databases)

Bronnen: db:pubmed (4) · db:crossref (8) · db:doaj (5) · db:Europe PMC (1)

db:pubmed (2022). "Workplace environmental exposure level guide: n-Methyl-2-pyrrolidone.". Toxicology and industrial health. https://doi.org/10.1177/07482337221093838 →
db:crossref O.V. Ilyichova, M.J. Scanlon, P.E. Thompson. (2020). "Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 5 (1-methyl-4-phenylpyrrolidin-2-one)". https://doi.org/10.2210/pdb6vub/pdb →
db:crossref O.V. Ilyichova, M.J. Scanlon, P.E. Thompson. (2020). "Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 7b (1-methyl-4-(4-(piperidin-1-ylsulfonyl)phenyl)pyrrolidin-2-one)". https://doi.org/10.2210/pdb6vuc/pdb →
db:crossref Christian Wohlfarth. (2017). "Viscosity of N-methylpyrrolidin-2-one". Viscosity of Pure Organic Liquids and Binary Liquid Mixtures. https://doi.org/10.1007/978-3-662-49218-5_144 →
db:crossref Christian Wohlfarth. (2017). "Refractive index of N-methylpyrrolidin-2-one". Optical Constants. https://doi.org/10.1007/978-3-662-49236-9_177 →
db:doaj Carlos Ordonez, Marina S. Fonari, Qiang Wei et al.. (2016). "Crystal structure of poly[bis(ammonium) [bis(μ4-benzene-1,3,5-tricarboxylato)dizincate] 1-methylpyrrolidin-2-one disolvate]". Acta Crystallographica Section E: Crystallographic Communications. https://doi.org/10.1107/S2056989016007027 →
db:pubmed Li Q, Liu R, Zhao J et al.. (2016). "N-methyl pyrrolidone (NMP) ameliorates the hypoxia-reduced osteoblast differentiation via inhibiting the NF-κB signaling.". The Journal of toxicological sciences. https://doi.org/10.2131/jts.41.701 →
db:Europe PMC et al.. (2015). "NMR spectroscopy and theoretical calculations in the conformational analysis of 1-methylpyrrolidin-2-one 3-halo-derivatives.". https://doi.org/10.1021/jp512378g →
db:doaj Evgeny Bulatov, Dina Boyarskaya, Tatiana Chulkova et al.. (2014). "2,3-Diphenylmaleimide 1-methylpyrrolidin-2-one monosolvate". Acta Crystallographica Section E. https://doi.org/10.1107/S1600536814002372 →
db:pubmed Cilurzo F, Vistoli G, Selmin F et al.. (2014). "An insight into the skin penetration enhancement mechanism of N-methylpyrrolidone.". Molecular pharmaceutics. https://doi.org/10.1021/mp400675d →
db:crossref C.W. Chung, P. Bamborough. (2012). "N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 1-METHYLPYRROLIDIN-2-ONE". https://doi.org/10.2210/pdb4a9f/pdb →
db:doaj Xi Li, Youwei Cheng, Ge Peng et al.. (2011). "Naphthalene-2,6-dicarboxylic acid–1-methylpyrrolidin-2-one (1/2)". Acta Crystallographica Section E. https://doi.org/10.1107/S1600536810052396 →
db:pubmed Shibata H, Mizuguchi J. (2010). "6-{5-Amino-3-tert-butyl-4-[(E)-(3-methyl-1,2,4-thiadiazol-5-yl)diazen-yl]-1H-pyrazol-1-yl}-1,3,5-triazine-2,4(1H,3H)-dione-1-methyl-pyrrolidin-2-one-water (1/1/1).". Acta crystallographica. Section E, Structure reports online. https://doi.org/10.1107/S1600536810010871 →
db:doaj John A. Joule, Mehdi M. Baradarani, Masomeh Aghazadeh et al.. (2009). "3-(1-Methylpyrrolidin-2-ylidene)-3H-indole sesquihydrate". Acta Crystallographica Section E. https://doi.org/10.1107/S1600536809047606 →
db:doaj Yan-Xiong Fang, Hua-Rong Huang, Zhi-Yun Du et al.. (2008). "5-Hydroxy-1-methyl-3,4-dihydro-2H-pyrrolium hydrogensulfate". Acta Crystallographica Section E. https://doi.org/10.1107/S1600536808022460 →
db:crossref Ch. Wohlfarth. (2008). "Viscosity of N-methylpyrrolidin-2-one". Landolt-Börnstein - Group IV Physical Chemistry. https://doi.org/10.1007/978-3-540-75486-2_147 →
db:crossref L. R. Subramanian. (2004). "Using 1-Methylpyrrolidin-2-one". Three Carbon-Heteroatom Bonds: Nitriles, Isocyanides, and Derivatives. https://doi.org/10.1055/sos-sd-019-00052 →
db:crossref Julio Seijas, M. Vazquez-Tato, Luis Barreiro-Castro et al.. (1999). "Synthesis of 3-benzylidene-1-methylpyrrolidin-2-one through 3-chloromethylene-1-methylpyrrolidin-2-one.". Proceedings of The 3rd International Electronic Conference on Synthetic Organic Chemistry. https://doi.org/10.3390/ecsoc-3-01738 →

Regelgevingsstatus van de stof

Deze stof is onderworpen aan reglementaire vereisten: beheer van gevaarlijke afvalstoffen (BDO-register). Details in de sectie "Regelgevingsstatus (REACH/ECHA/CLP)" en op de SDS. Regelgevingsinformatie — beperkt de aankoop in deze winkel niet.

🧮 StoichiometrierekenmachineMolGod_STOICH_1

🧪 Chemische gegevensMolGod_CHEMDATA_1

CAS-nummer: 872-50-4
Molecuulformule: C5H9NO
Molaire massa: 99.13 g/mol
IUPAC-naam (EN): 1-methylpyrrolidin-2-one
SMILES: CN1CCCC1=O
InChIKey: SECXISVLQFMRJM-UHFFFAOYSA-N

📚 Scientific literature (3 articles)MolGod_LITSCI_1

🔓

2,3-Diphenylmaleimide 1-methylpyrrolidin-2-one monosolvate

Evgeny Bulatov, Dina Boyarskaya, Tatiana Chulkova et al. · (2014) · Acta Crystallographica Section E

DOI ↗PDF ↗

🔓

Naphthalene-2,6-dicarboxylic acid–1-methylpyrrolidin-2-one (1/2)

Xi Li, Youwei Cheng, Ge Peng et al. · (2011) · Acta Crystallographica Section E

DOI ↗PDF ↗

🔒

NMR spectroscopy and theoretical calculations in the conformational analysis of 1-methylpyrrolidin-2-one 3-halo-derivatives. 1 citations

et al. · (2015)

DOI ↗PubMed ↗

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📡 Data sourcesMolGod_SOURCES_1

The data in this widget comes from the following verified scientific sources:

PubChem — National Center for Biotechnology Information (NCBI/NIH), USA
ChEMBL — European Bioinformatics Institute (EMBL-EBI), UK
NIST WebBook — National Institute of Standards and Technology, USA

Data is cached locally for speed — the widget also works offline.

⚗️ Physicochemical propertiesMolGod_PHYSTAB_2

Temp. wrzenia: 202.1
Density: 1.03

Source: PubChem, NIST WebBook. Last updated: 2026-09-21

🔍 Externe identificatorenMolGod_EXTID_1

14 van 16 ID-systemen88%

Database	Identificator	Acties
CAS Registry Number	872-50-4	Openen →
PubChem CID	13387^[1]	Openen →
InChIKey	SECXISVLQFMRJM-UHFFFAOYSA-N^[1]	Openen →
InChI	InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3^[1]
SMILES	CN1CCCC1=O^[1]
EC Number	212-828-1^[2]	Openen →
ChEMBL	CHEMBL12543^[3]	Openen →
DrugBank	DB12521	Openen →
KEGG Compound	C11118	Openen →
ChemSpider	12814^[4]	Openen →
MeSH UID (NLM)	C038678	Openen →
UNII (FDA)	JR9CE63FPM	Openen →
NSC Number (NCI)	4594	Openen →
WikiData QID	Q33103	Openen →

Bronnen: PubChem (NIH), Wikidata SPARQL, KEGG, ChEMBL (EBI), CompTox CTX (EPA).

📚 Wetenschappelijke referenties (Chicago Author-Date) (4 bronnen)

PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ dotyczy: PubChem CID · InChIKey · InChI · SMILES
ECHA. EC Inventory — EINECS, ELINCS, NLP and List Numbers assigned under REACH. Helsinki: European Chemicals Agency. ↗ dotyczy: EC Number
ChEMBL. European Bioinformatics Institute (EMBL-EBI), bioactivity database. ↗ dotyczy: ChEMBL
ChemSpider. Royal Society of Chemistry, chemical structure database. ↗ dotyczy: ChemSpider

📡 Spectroscopie — CAS 872-50-4MolGod_SPECHUB_MAIN

📊 Databases met spectroscopische spectra — inline-gegevens 9 bronnen MolGod_SPECDB_2

Spectra worden op aanvraag opgehaald uit 9 bronnen. Elk spectrum wordt opgeslagen in onze database — de volgende keer openen = geen enkele aanvraag naar de externe API. Download JCAMP-DX / CSV / PNG bij elk spectrum zonder te zoeken.

IR IR (Infrared) — NIST WebBook

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📚 NIST Chemistry WebBook, SRD 69

MS (NIST) Mass Spectrum (EI) — NIST WebBook

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▶ Klik om het spectrum te laden

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📚 NIST Standard Reference Database 1A

UV-Vis UV/Visible Absorption — NIST WebBook

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📚 NIST Chemistry WebBook, SRD 69

¹H NMR NMR (¹H, ¹³C) — NMRShiftDB

CC-BY-SA 4.0

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🔗 Bron

— punten

📚 Steinbeck C et al. (2003) J. Chem. Inf. Comput. Sci. 43(1):10–16 DOI: 10.1021/ci025588g

MS (MoNA) MoNA — MassBank of North America

CC-BY 4.0

▶ Klik om het spectrum te laden

🔗 Bron

— punten

📚 MassBank of North America (UC Davis) DOI: 10.1002/jms.1777

IR/NMR/MS (SDBS) SDBS — Spectral Database for Organic Compounds (Japan AIST)

Free for non-commercial

Referentiebron — geen openbare API. Openen in een externe database:

🔗 IR/NMR/MS (SDBS) →

📚 SDBSWeb: https://sdbs.db.aist.go.jp (AIST, Japan)

JP Monograph Japanese Pharmacopoeia — Monographs

Reference only

Referentiebron — geen openbare API. Openen in een externe database:

🔗 JP Monograph →

📚 Japanese Pharmacopoeia 18th Edition (2021)

WHO INN WHO — International Nonproprietary Names

WHO Model Lists (free)

Referentiebron — geen openbare API. Openen in een externe database:

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📚 WHO INN Programme

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📚 DOAJ — doaj.org

🔬 Interactieve spectra (live — NIST / MoNA / NMRShiftDB / SDBS) (2)

Gegevens worden live opgehaald uit meerdere bronnen (priority-chain). JCAMP-DX / CSV / PNG beschikbaar om te downloaden onder elk spectrum. ⓘ Eén bron ★★☆☆☆

IR — Fourier-transform infrarood

IR — Fourier-transform infrarood wordt geladen…

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Structurele eigenschappenMolGod_STRUCT3D_1

Structurele gegevens worden geladen...

❓ Veelgestelde vragen (3)MolGod_FAQ_1

What is 872-50-4?

872-50-4 (CAS 872-50-4) is a chemical compound. The chemical data comes from PubChem (National Institutes of Health, USA).

Nuttig?

What is the CAS number of 872-50-4?

The CAS number for 872-50-4 is 872-50-4. A CAS Registry Number is the standard identifier for a chemical substance in scientific literature and in trade.

Nuttig?

How should 872-50-4 be stored?

872-50-4 should be stored as its safety data sheet directs \— typically in a dry, cool, well-ventilated place, away from heat and from materials it is incompatible with.

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Structuurbestanden downloadenMolGod_STRDL_1

Moleculaire structuurbestanden uit de PubChem-database (NIH). Compatibel met programma's: Avogadro, PyMOL, Jmol, ChemDraw.

📄 .SDF 📄 .MOL 📈 3D JSON 🌐 Meer formaten (PubChem)

Bron: PubChem, National Library of Medicine (NIH). CID: 13387

🔄 Omrekenaar voor concentratie-eenheden LIVE MolGod_UNITCONV_1

Voer de concentratie N-methyl-2-pyrrolidone in een willekeurige eenheid in — de rest wordt automatisch berekend.

MW: 99.13 g/mol · IUPAC Gold Book ↗

⚗️ Conversieformules + citaten (per formule)

Conversie	Formule	Nauwkeurigheid	Bron
% (w/v) ↔ molarity	c (mol/L) = (% × 10) / MW	±0.5% rel. when density ≈ 1.0 g/mL	IUPAC (2019)
millimolar ↔ molar	c (mol/L) = mM × 10⁻³	Exact	Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
molarity (mol/L)	c = n/V = (m/MW)/V	±0.1% (depends on MW precision)	IUPAC (2019)
parts per million (mg/L) ↔ molarity	c (mol/L) = ppm / (1000 × MW); equivalently ppm = mg/L for dilute aqueous	±1% (density-independent for dilute solutions)	IUPAC (2019)
mg/mL ↔ molarity	c (mol/L) = (mg/mL × 1000) / MW / 1000 = mg/mL / MW × 1	±0.2%	Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
g/L ↔ molarity	c (mol/L) = (g/L) / MW	±0.1% (depends on MW precision)	Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
mmol/L ↔ molarity	c (mol/L) = mmol/L × 10⁻³	Exact	Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
Celsius ↔ Kelvin	T(K) = t(°C) + 273.15	±0.01 K (ITS-90 scale)	BIPM (Bureau International des Poids et Mesures) (2019)
Celsius ↔ Fahrenheit	T(°F) = T(°C) × 9/5 + 32	±0.1 °F	Thompson A, Taylor BN (2008)
density-corrected % ↔ molarity	c (mol/L) = (%w/w × ρ × 10) / MW, ρ in g/mL	±0.1% when ρ known to 3 decimals	Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)

📚 Bibliografie (8 gezaghebbende bronnen)

Thompson A, Taylor BN (2008). Guide for the Use of the International System of Units (SI). NIST Special Publication 811 · DOI: 10.6028/NIST.SP.811-2008
→ Primary SI standard for US scientific usage
Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007). Quantities, Units and Symbols in Physical Chemistry — The IUPAC Green Book. RSC Publishing, 3rd ed. · DOI: 10.1039/9781847557889 · ISBN: 978-0-85404-433-7
→ Canonical IUPAC guide for chemistry quantities/units
BIPM (Bureau International des Poids et Mesures) (2019). The International System of Units (SI), 9th edition. BIPM · ↗
→ International SI definitions (incl. redefined kilogram 2019)
ISO/IEC (2022). Quantities and units — Part 1: General. International Organization for Standardization — ISO 80000-1:2022 · ↗
→ General rules for physical quantities and units
ISO/IEC (2019). Quantities and units — Part 9: Physical chemistry and molecular physics. International Organization for Standardization — ISO 80000-9:2019 · ↗
→ Concentration / molality / amount-of-substance conventions
Tiesinga E, Mohr PJ, Newell DB, Taylor BN (2021). CODATA recommended values of the fundamental physical constants: 2018. Rev. Mod. Phys. 93(2):025010 · DOI: 10.1103/RevModPhys.93.025010
→ Avogadro, gas constant, molar volume (2019 SI revision)
IUPAC (2019). Compendium of Chemical Terminology — the IUPAC Gold Book (online). IUPAC · DOI: 10.1351/goldbook
→ Definitions of mass fraction, molality, normality, ppm, activity
Mills IM, Cvitaš T, Homann K, Kallay N, Kuchitsu K (1988). Quantities, Units and Symbols in Physical Chemistry. Blackwell Scientific Publications, 1st ed. · ISBN: 0-632-01773-5
→ Historical predecessor of IUPAC Green Book

Vergelijkbare moleculaire structurenMolGod_SIMSTR_1

Vergelijkbare structuren worden geladen...

🧪 Wizard voor het bereiden van oplossingen WIZARD MolGod_PREP_1

① Selecteer concentratie

② Doelvolume

③ Oplosmiddel

Berekeningen volgens: IUPAC Gold Book ↗, Merck ↗

Computationele chemieMolGod_COMPCHEM_1

Computationele gegevens worden geladen...

🛡️ Veiligheid — CAS 872-50-4MolGod_SAFEHUB_MAIN

Mededeling over gegevensbeperkingen. De veiligheidsinformatie op deze pagina is uitsluitend ter informatie en vervangt geen volledig veiligheidsinformatieblad (SDS). Raadpleeg vóór gebruik van het product het actuele veiligheidsinformatieblad van de fabrikant en de GHS/CLP-richtlijnen. De CLP-indeling geldt voor de zuivere bulkstof, niet voor commerciële formuleringen.

GHS/CLP-indeling — Verordening (EG) nr. 1272/2008 + UN GHS Rev. 9 (2021).

⚠️ Gevaar (Danger)

GHS07 Irriterend / schadelijk

GHS08 Gezondheidsgevaar

🚨 Gevarenaanduidingen (H)

H360D — Kan het ongeboren kind schaden.
H335 — Kan irritatie van de luchtwegen veroorzaken.
H315 — Veroorzaakt huidirritatie.
H319 — Veroorzaakt ernstige oogirritatie.

🛡 Voorzorgsmaatregelen (P)

P203 — Vóór gebruik alle veiligheidsinstructies raadplegen, lezen en opvolgen.

✓ Geharmoniseerde indeling overeenkomstig bijlage VI bij de CLP-verordening (EG) 1272/2008 (officiële, bindende indeling). Indexnummer: 606-021-00-7.

Referentie (Chicago): European Chemicals Agency. "N-methyl-2-pyrrolidone; 1-methyl-2-pyrrolidone, Index No. 606-021-00-7." In Table 3 of Annex VI to Regulation (EC) No 1272/2008 (CLP Regulation), 23rd Adaptation to Technical Progress (harmonised list as of 2026-07-07). Helsinki: European Chemicals Agency, 2026. https://echa.europa.eu/information-on-chemicals/annex-vi-to-clp.

Vertalingen: CLP-verordening (EG) 1272/2008, Bijlage III en IV. Gegevens: PubChem/NLM.

☢️ Toxicologische gegevens (IARC + EPA CTX)

🧬 IARC-classificatie van carcinogeniteit

IARC-classificatie:

Geen individuele IARC-vermelding voor deze CAS Geen aparte IARC-monografie in de gecontroleerde lijsten — dit is GEEN bevestiging van het ontbreken van carcinogeniteit. Controleer de CLP/GHS-classificatie (sectie CMR / GHS).

⚠️ CMR-classificatie (ECHA CLP / EG 1272/2008)

Reproductietoxiciteit (Repr.):	Repr. 1B
H-codes (CMR):	`H360D`
ECHA CLP (EC 1272/2008), Annex VI, ATP 23; 2026-07-07 (Index 606-021-00-7)

🌍 Ecotoxicologie en milieugedrag (VIB rubr. 8/12)

LC₅₀ (vissen): 832 mg/L (Lepomis macrochirus, 96 h)

Bron: U.S. EPA ECOTOX Knowledgebase — https://cfpub.epa.gov/ecotox/

⚠️ Grenswaarden voor beroepsmatige blootstelling (NIOSH REL / OSHA PEL)

NIOSH REL (TWA):	`10 ppm` ^[NIOSH]
OSHA PEL (TWA):	`10 ppm` ^[OSHA]
Opmerkingen: reproductive hazard, SKIN

🔬 Grenswaarden voor beroepsmatige blootstelling (PubChem × NIOSH/OSHA)

⚠️ Geharmoniseerde CLP-classificatie (ECHA bijlage VI)

H360D H335 H315 H319

ℹ️ GHS-meldingen van leveranciers (zelfclassificatie — niet-bindend)

De onderstaande codes zijn aanvullende zelfclassificaties van leveranciers (zelfclassificatie, ECHA C&L-/PubChem-meldingen) — een aanvulling op de hierboven vermelde bindende geharmoniseerde classificatie van bijlage VI; ze kunnen overtollig zijn.

Hoogst gemelde waarschuwingssignaal: Danger (volgens opgaven van kennisgevers, niet bindend)

H227 H315 H319 H335 H336 H360 H360D H361 H372 H373

📚 Bronnen: IARC Monographs (WHO) · ECHA CLP Annex VI (EC 1272/2008) · PubChem Compound (CID 13387) · NIOSH Pocket Guide + OSHA PEL
Laatst geverifieerd: 2026-09-21

📚 Bronnen · Bibliografie (Chicago Notes-Bibliography)

(2022). "Workplace environmental exposure level guide: n-Methyl-2-pyrrolidone.". Toxicology and industrial health. https://doi.org/10.1177/07482337221093838 [DOI]
O.V. Ilyichova, M.J. Scanlon, P.E. Thompson. (2020). "Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 5 (1-methyl-4-phenylpyrrolidin-2-one)". https://doi.org/10.2210/pdb6vub/pdb [DOI]
O.V. Ilyichova, M.J. Scanlon, P.E. Thompson. (2020). "Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 7b (1-methyl-4-(4-(piperidin-1-ylsulfonyl)phenyl)pyrrolidin-2-one)". https://doi.org/10.2210/pdb6vuc/pdb [DOI]
Christian Wohlfarth. (2017). "Viscosity of N-methylpyrrolidin-2-one". Viscosity of Pure Organic Liquids and Binary Liquid Mixtures. https://doi.org/10.1007/978-3-662-49218-5_144 [DOI]
Christian Wohlfarth. (2017). "Refractive index of N-methylpyrrolidin-2-one". Optical Constants. https://doi.org/10.1007/978-3-662-49236-9_177 [DOI]
Carlos Ordonez, Marina S. Fonari, Qiang Wei et al.. (2016). "Crystal structure of poly[bis(ammonium) [bis(μ4-benzene-1,3,5-tricarboxylato)dizincate] 1-methylpyrrolidin-2-one disolvate]". Acta Crystallographica Section E: Crystallographic Communications. https://doi.org/10.1107/S2056989016007027 [DOI]
Li Q, Liu R, Zhao J et al.. (2016). "N-methyl pyrrolidone (NMP) ameliorates the hypoxia-reduced osteoblast differentiation via inhibiting the NF-κB signaling.". The Journal of toxicological sciences. https://doi.org/10.2131/jts.41.701 [DOI]
et al.. (2015). "NMR spectroscopy and theoretical calculations in the conformational analysis of 1-methylpyrrolidin-2-one 3-halo-derivatives.". https://doi.org/10.1021/jp512378g [DOI]
Evgeny Bulatov, Dina Boyarskaya, Tatiana Chulkova et al.. (2014). "2,3-Diphenylmaleimide 1-methylpyrrolidin-2-one monosolvate". Acta Crystallographica Section E. https://doi.org/10.1107/S1600536814002372 [DOI]
Cilurzo F, Vistoli G, Selmin F et al.. (2014). "An insight into the skin penetration enhancement mechanism of N-methylpyrrolidone.". Molecular pharmaceutics. https://doi.org/10.1021/mp400675d [DOI]
C.W. Chung, P. Bamborough. (2012). "N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 1-METHYLPYRROLIDIN-2-ONE". https://doi.org/10.2210/pdb4a9f/pdb [DOI]
Xi Li, Youwei Cheng, Ge Peng et al.. (2011). "Naphthalene-2,6-dicarboxylic acid–1-methylpyrrolidin-2-one (1/2)". Acta Crystallographica Section E. https://doi.org/10.1107/S1600536810052396 [DOI]
Shibata H, Mizuguchi J. (2010). "6-{5-Amino-3-tert-butyl-4-[(E)-(3-methyl-1,2,4-thiadiazol-5-yl)diazen-yl]-1H-pyrazol-1-yl}-1,3,5-triazine-2,4(1H,3H)-dione-1-methyl-pyrrolidin-2-one-water (1/1/1).". Acta crystallographica. Section E, Structure reports online. https://doi.org/10.1107/S1600536810010871 [DOI]
John A. Joule, Mehdi M. Baradarani, Masomeh Aghazadeh et al.. (2009). "3-(1-Methylpyrrolidin-2-ylidene)-3H-indole sesquihydrate". Acta Crystallographica Section E. https://doi.org/10.1107/S1600536809047606 [DOI]
Yan-Xiong Fang, Hua-Rong Huang, Zhi-Yun Du et al.. (2008). "5-Hydroxy-1-methyl-3,4-dihydro-2H-pyrrolium hydrogensulfate". Acta Crystallographica Section E. https://doi.org/10.1107/S1600536808022460 [DOI]

📋 Regelgevingsconformiteit (compliance-checklist) Gezondheidsgevaar 2 vereist 7 items

ℹ️ Checklist van regelgevende verplichtingen voor CAS 872-50-4. Status gebaseerd op: ADR 2025 (Tabel A), REACH Bijlage XVII, CLP Bijlage VI (geharmoniseerde indeling), hazard class uit m14-spill DB, SVHC, GIS en MAC PL. Principe: geen gegevens = geen bewering (wij verklaren NIET 'geen beperkingen' zonder basis).

✅ SDS (veiligheidsinformatieblad) beschikbaar voldaan

Hoe te voldoen: Vereiste: actueel SDS conform Verord. 1907/2006 (REACH) bijlage II, formaat met 16 rubrieken.

Rechtsgrondslag: Regulation (EC) 1907/2006 (REACH) Art. 31 + Annex II
📎 Bron / formulier ↗
▣ Conform CLP-etiket (pictogrammen + signaalwoord + H/P) vereist

Hoe te voldoen: Het etiket moet bevatten: GHS-pictogrammen, het signaalwoord (Gevaar/Waarschuwing), gevarenaanduidingen (H) en voorzorgsmaatregelen (P), gegevens van de fabrikant. Verplicht sinds 2010 (stoffen) en 2015 (mengsels). Voor deze stof geldt een GEHARMONISEERDE INDELING (CLP bijlage VI) — zie hieronder; deze heeft voorrang op zelfindeling.

Rechtsgrondslag: Regulation (EC) 1272/2008 (CLP) Art. 17-33 + Annex VI (harmonised classification)

Geharmoniseerde indeling (CLP bijlage VI): Repr. 1B, STOT SE 3, Skin Irrit. 2, Eye Irrit. 2 — H360D, H335, H315, H319 · Index 606-021-00-7
📎 Bron / formulier ↗
❓ ADR-transport (internationale overeenkomst) te verifiëren

Hoe te voldoen: Geen ADR-gegevens in de MOL-GOD-dataset voor dit CAS-nummer. Ga er NIET van uit dat er geen beperkingen zijn — verifieer vóór verzending de vervoersindeling in ADR 2025 (Tabel A) en in rubriek 14 van het veiligheidsinformatieblad (SDS).

Rechtsgrondslag: European Agreement ADR 2025 + Act of 19 August 2011 on the transport of dangerous goods
📎 Bron / formulier ↗
🔵 REACH-registratie (>1 t/jaar EU-import) voorwaardelijk

Hoe te voldoen: Importeurs/fabrikanten van ≥1 ton/jaar moeten de stof bij ECHA registreren (technisch dossier + Chemical Safety Report bij ≥10 t). Raadpleeg de ECHA Annex VI / registered substances list.

Rechtsgrondslag: Regulation (EC) 1907/2006 (REACH) Art. 5-22
📎 Bron / formulier ↗
❓ SVHC-kennisgeving (zeer zorgwekkende stoffen) te verifiëren

Hoe te voldoen: SVHC-status niet geverifieerd in de beschikbare dataset — raadpleeg de actuele ECHA-kandidaatlijst; ga niet uit van het ontbreken van een vermelding.

Rechtsgrondslag: REACH Art. 7(2) + 33 — SVHC notification + communication
📎 Bron / formulier ↗
❓ REACH Bijlage XIV (autorisatielijst) te verifiëren

Hoe te voldoen: Niet geverifieerd aan de hand van de ECHA-autorisatielijst — controleer REACH Bijlage XIV.

Rechtsgrondslag: Regulation (EC) 1907/2006 (REACH) Annex XIV — authorisation
📎 Bron / formulier ↗
▣ REACH Bijlage XVII (beperkingen voor gebruik/marketing) vereist

Hoe te voldoen: Stof onderworpen aan REACH-beperking Bijlage XVII (pos. 28–30): CMR category 1A/1B — not for supply to the general public (professional users only). Controleer de voorwaarden voor het in de handel brengen/gebruik en de mededeling in SDS sect. 15.

Rechtsgrondslag: Regulation (EC) 1907/2006 (REACH) Annex XVII — restrictions on manufacture/placing on the market/use

⚠️ REACH bijlage XVII (vermelding 28–30): CMR category 1A/1B — not for supply to the general public (professional users only).
📎 Bron / formulier ↗

📚 Wetenschappelijke referenties (Chicago Author-Date)

European Parliament and Council. 2008. Regulation (EC) No 1272/2008 on classification, labelling and packaging of substances and mixtures (CLP). Official Journal of the European Union L 353/1. CLP Regulation 1272/2008. [link ↗] — Indeling, etikettering en verpakking van stoffen + mengsels (GHS-implementatie in de EU)
European Parliament and Council. 2006. Regulation (EC) No 1907/2006 concerning the Registration, Evaluation, Authorisation and Restriction of Chemicals (REACH). Official Journal of the European Union L 396/1. REACH Regulation 1907/2006. [link ↗] — REACH — registratie, beoordeling en autorisatie van chemische stoffen; SVHC; SDS bijlage II
Ministerstwo Rodziny i Polityki Społecznej Rzeczypospolitej Polskiej. 2024. Rozporządzenie Ministra Rodziny i Polityki Społecznej z dnia 4 września 2024 r. w sprawie najwyższych dopuszczalnych stężeń i natężeń czynników szkodliwych dla zdrowia w środowisku pracy. Dziennik Ustaw RP 2024 poz. 1017. [link ↗] — MAC en MACpiek voor ~600 chemische stoffen — actuele Poolse beroepsblootstellingslimieten
United Nations Economic Commission for Europe (UNECE). 2025. European Agreement concerning the International Carriage of Dangerous Goods by Road (ADR), 2025 Edition. United Nations, Geneva. ADR 2025. [link ↗] — Internationale overeenkomst inzake het wegvervoer van gevaarlijke goederen — UN-nummers, klassen, verpakkingen

📚 Geconsolideerde wetenschappelijke referenties — Chicago Author-Date 10 bronnen

Referenties verzameld uit alle tabbladen van de Safety Hub. CAS: 872-50-4 · PubChem ↗

Parlament Europejski i Rada UE. 2008. "Rozporządzenie (WE) nr 1272/2008 w sprawie klasyfikacji, oznakowania i pakowania substancji (CLP)." Dz.Urz. UE L 353. [↗] GHS, Regelgeving
United Nations Economic Commission for Europe (UNECE). 2021. "Globally Harmonized System of Classification and Labelling of Chemicals (GHS), Ninth Revised Edition." United Nations, Geneva. [↗] GHS
Goldfrank, Lewis R., Robert S. Hoffman, Mary Ann Howland, et al.. 2019. "Goldfrank's Toxicologic Emergencies, 11th ed.." McGraw-Hill Education, New York. ISBN 978-1-25-985961-8. Pierwsza pomoc, Toksykologia
National Institute for Occupational Safety and Health (NIOSH). 2023. "NIOSH Pocket Guide to Chemical Hazards (DHHS Publ. 2005-149)." U.S. Department of Health and Human Services / CDC, Cincinnati, OH. [↗] Pierwsza pomoc, PPE, Toksykologia
European Committee for Standardization (CEN). 2016. "EN 374-1:2016 — Protective gloves against dangerous chemicals and micro-organisms." CEN, Brussels. [↗] PPE
UNECE. 2023. "European Agreement Concerning the International Carriage of Dangerous Goods by Road (ADR 2025)." United Nations, Geneva. [↗] Utylizacja, Regulacje
National Fire Protection Association (NFPA). 2022. "NFPA 400 — Hazardous Materials Code." NFPA, Quincy, MA. [↗] Magazynowanie
Urben, P.G. (ed.). 2017. "Bretherick's Handbook of Reactive Chemical Hazards, 8th ed.." Butterworth-Heinemann / Elsevier, Oxford. [↗] Magazynowanie
Ministerstwo Klimatu i Środowiska RP. 2023. "Baza danych o produktach i opakowaniach oraz o gospodarce odpadami (BDO)." Ministerstwo Klimatu i Środowiska, Warszawa. [↗] Utylizacja
International Agency for Research on Cancer (IARC / WHO). 2024. "IARC Monographs on the Identification of Carcinogenic Hazards to Humans — List of Classifications." WHO, Lyon. [↗] Toksykologia

Tabbladen met eigen referenties (Emergency, PPE, Storage, Waste) bevatten aanvullende bibliografische vermeldingen binnen hun respectieve secties.

📈 Analytische statistiek (t-test · RSD · Grubbs · Q-Dixon) ICH Q2

Plak een reeks herhaalde metingen (CSV of één getal per regel). De calculator berekent het gemiddelde, de standaardafwijking en 95% CI, en detecteert uitschieters (Grubbs + Dixon Q).

Meetresultaten:

Scheidingsteken: komma, spatie, tab, nieuwe regel. Minimaal 3 metingen.

📐 Statistische formules

x̄ = Σxᵢ / n — rekenkundig gemiddelde
s² = Σ(xᵢ - x̄)² / (n-1) — steekproefvariantie
s = √s² — standaardafwijking
RSD% = (s / x̄) × 100% — relatieve standaardafwijking
CI₉₅ = x̄ ± t(0.05, n-1) × s / √n — Student's t
G = |xᵢ - x̄| / s — Grubbs-test
Q = |xsuspect - xnearest| / |xmax - xmin| — Dixon Q-test

Bron: ICH Q2(R2) Validation of Analytical Procedures · ICH PDF ↗

🧪 Bufferrecept-calculator UNIEK

Kies een buffer uit de lijst van 20 populaire systemen → voer de streef-pH in → ontvang een exact recept met de af te wegen massa's.

Stap 1: Kies een buffersysteem

📜 Receptgeschiedenis (laatste 10)

Farmacologische status

Badania kliniczne Faza 1

Fase I

Fase II

Fase III

Goedgekeurd

Fase I — veiligheidsonderzoek bij een kleine groep gezonde vrijwilligers.

ChEMBL CHEMBL12543 ↗

🚚 Transportclassificatie (ADR / IATA / IMDG) UN 1993

UN-nummer

UN 1993

UN number per the indicated source. Verify the transport class and packing group in ADR Table A / UN Model Regulations before shipment.

Bron: Karta SDS sek.14 (kanon zmaterializowany)

🛣️ ADR Wegvervoer

Klasse:
Verpakkingsgroep:
Vervoersnaam:

Bronnen: ADR 2025 ↗ · IATA DGR ↗ · IMDG Code ↗

📅 Project Planner — Lab Experiment Manager NIEUW

Plan uw volledige laboratoriumproject: voeg experimenten toe met reagentia, replicaten en duur. U ontvangt een Gantt-diagram, een boodschappenlijst (met links naar de winkel!), een budget met 10% marge en een GHS-risicomatrix.

🧪 Oplosbaarheid en compatibiliteit met oplosmiddelen MolGod_SOLUB_1

Molecuul

N-methyl-2-pyrrolidone

Formule

C5H9NO

logP (XLogP3)

-0.50

Massa (g/mol)

99.13

Polariteit

Hydrofiel (polair)

⚠️ HSP-schatting (literatuur / group contribution). Indicatieve gegevens — vervangen geen experimenteel onderzoek.

Ra < R₀ = good miscibility · Ra < 1,5×R₀ = borderline · above = poor (R₀ — radius of the Hansen sphere of this molecule) For this molecule R₀ = 8..

Oplosmiddel	Compat.	Ra	GC-MS	HPLC	Toepassingen	Referenties
Water (H₂O)	miscible	35.6	✗ Nie	A (aqueous) (RP)	buffercell cultureanalyticalextraction (hydrophilic)	Hansen (2007) ↗NIST ↗CRC ↗IAPWS ↗Reichardt 2011 ↗GESTIS ↗
Ethanol (EtOH)	− Slecht	13.4	✗ Nie	A/B modifier (RP/NP)	extractionspectroscopy (UV-Vis)synthesisHPLC modifier	Hansen (2007) ↗NIST ↗CRC ↗Snyder & Kirkland ↗Smallwood ↗GESTIS ↗
Methanol (MeOH)	− Slecht	16.2	✗ Nie	A/B (RP) (RP)	HPLC (eluent)LC-MSKarl FischerUV-transparent to 205 nm	Snyder & Kirkland ↗NIST ↗CRC ↗Snyder & Kirkland ↗GESTIS ↗
Acetone	+ Goed	5.4	✗ Nie	B modifier (NP)	GC headspacecrystallisationdegreasingsynthesis	Reichardt (2011) ↗NIST ↗CRC ↗Hansen 2007 ↗Smallwood ↗GESTIS ↗
Acetonitrile (ACN)	+ Goed	7.9	✗ Nie	B (RP) (RP)	HPLC eluent (gold standard)LC-MS (low UV cut-off, 190 nm)peptide analysis	Aguilar, M.I. ↗NIST ↗CRC ↗Snyder & Kirkland ↗Reichardt 2011 ↗GESTIS ↗
DMSO	+ Goed	5.1	✗ Nie	N/A (N/A)	NMR (d6-DMSO)cell biology (cryopreservation)drug deliverysynthesis	Wypych, G. ↗NIST ↗Wypych 2019 ↗Hansen 2007 ↗Reichardt 2011 ↗GESTIS ↗
THF	+ Goed	7.1	✗ Nie	B (NP) (NP)	GPC/SEC (polymer analysis)Grignard synthesisorganometallics	Armarego (2009) ↗NIST ↗Armarego 2009 ↗Hansen 2007 ↗Smallwood ↗GESTIS ↗
DCM (CH₂Cl₂)	+ Goed	6.1	✓ Tak	B (NP) (NP)	extractionNP-HPLCGC-MScrystallisation (anti-solvent)	NIST WebBook ↗NIST ↗IARC 71 ↗Hansen 2007 ↗Reichardt 2011 ↗GESTIS ↗
Chloroform (CHCl₃)	~ Gem.	9.3	✓ Tak	N/A (toxic) (N/A)	NMR (CDCl3)lipid extraction (Folch method)NP-TLC	IARC Monographs ↗NIST ↗IARC 73 ↗Hansen 2007 ↗Reichardt 2011 ↗GESTIS ↗
Hexane	− Slecht	15.5	✓ Tak	A (NP) (NP)	NP-HPLCoil extraction (lipids)GC-MSTLC (NP)	Dass, C. (2011) ↗NIST ↗ATSDR n-Hexane ↗Hansen 2007 ↗Snyder & Kirkland ↗GESTIS ↗
Toluene	− Slecht	12.1	✓ Tak	B (NP) (NP)	NMR (d8-toluene)synthesisazeotropic drying (Dean-Stark)	GESTIS DGUV ↗NIST ↗IARC 71 ↗Hansen 2007 ↗Smallwood ↗GESTIS ↗

Bronnen: PubChem (NIH) · Hansen Solubility Database

📚 Wetenschappelijke referenties voor oplosmiddelen (Chicago Author-Date) — klik om uit te vouwen

11 solvents · 54 full citations (NIST/CRC/IARC/Hansen/Reichardt/Smallwood/Wypych/Armarego/Snyder/GESTIS) — below.

Water (H₂O)

NIST — NIST Chemistry WebBook — Water (CAS 7732-18-5)
CRC — CRC Handbook of Chemistry and Physics, 104th ed., Sec. 8 (Properties of Water)
IAPWS — IAPWS Release on Static Dielectric Constant of Water
Reichardt 2011 — Solvents and Solvent Effects in Organic Chemistry
GESTIS — GESTIS Substance Database — Water

Ethanol (EtOH)

NIST — NIST Chemistry WebBook — Ethanol (CAS 64-17-5)
CRC — CRC Handbook — Ethanol physical constants
Snyder & Kirkland — Modern Liquid Chromatography — Ethanol eluotropic
Smallwood — Handbook of Organic Solvent Properties — Ethanol
GESTIS — GESTIS Substance Database — Ethanol

Methanol (MeOH)

NIST — NIST Chemistry WebBook — Methanol (CAS 67-56-1)
CRC — CRC Handbook — Methanol physical constants
Snyder & Kirkland — Modern Liquid Chromatography — MeOH eluotropic, eo=0.95
GESTIS — GESTIS Substance Database — Methanol

Acetone

NIST — NIST Chemistry WebBook — Acetone (CAS 67-64-1)
CRC — CRC Handbook — Acetone physical & thermodynamic constants
Hansen 2007 — Hansen Solubility Parameters — Acetone (dD=15.5, dP=10.4, dH=7.0)
Smallwood — Handbook of Organic Solvent Properties — Acetone
GESTIS — GESTIS Substance Database — Acetone

Acetonitrile (ACN)

NIST — NIST Chemistry WebBook — Acetonitrile (CAS 75-05-8)
CRC — CRC Handbook — Acetonitrile constants
Snyder & Kirkland — Modern Liquid Chromatography — ACN gold-standard HPLC eluent
Reichardt 2011 — Solvents and Solvent Effects — ACN dipolar aprotic
GESTIS — GESTIS Substance Database — Acetonitrile

DMSO

NIST — NIST Chemistry WebBook — DMSO (CAS 67-68-5)
Wypych 2019 — Handbook of Solvents Vol. 1 — DMSO comprehensive properties
Hansen 2007 — HSP — DMSO (dD=18.4, dP=16.4, dH=10.2)
Reichardt 2011 — Solvents and Solvent Effects — DMSO E_T(30)=45.1, dipolar aprotic
GESTIS — GESTIS Substance Database — DMSO

THF

NIST — NIST Chemistry WebBook — THF (CAS 109-99-9)
Armarego 2009 — Purification of Laboratory Chemicals — THF drying & peroxide test
Hansen 2007 — Hansen Solubility Parameters — THF (dD=16.8, dP=5.7, dH=8.0)
Smallwood — Handbook of Organic Solvent Properties — THF
GESTIS — GESTIS Substance Database — Tetrahydrofuran

DCM (CH₂Cl₂)

NIST — NIST Chemistry WebBook — Dichloromethane (CAS 75-09-2)
IARC 71 — IARC Monograph 71 — DCM (Group 2A carcinogen)
Hansen 2007 — Hansen Solubility Parameters — DCM (dD=18.2, dP=6.3, dH=6.1)
Reichardt 2011 — Solvents and Solvent Effects — DCM polarity index
GESTIS — GESTIS Substance Database — Dichloromethane

Chloroform (CHCl₃)

NIST — NIST Chemistry WebBook — Chloroform (CAS 67-66-3)
IARC 73 — IARC Monograph 73 — Chloroform (Group 2B carcinogen)
Hansen 2007 — Hansen Solubility Parameters — CHCl3 (dD=17.8, dP=3.1, dH=5.7)
Reichardt 2011 — Solvents and Solvent Effects — CHCl3 H-bond donor strength
GESTIS — GESTIS Substance Database — Chloroform

n-Hexane

NIST — NIST Chemistry WebBook — n-Hexane (CAS 110-54-3)
ATSDR n-Hexane — ATSDR Toxicological Profile for n-Hexane — neuropatia obwodowa (n-Heksan NIE jest kancerogenem IARC)
Hansen 2007 — Hansen Solubility Parameters — n-Hexane (dD=14.9, dP=0, dH=0)
Snyder & Kirkland — Modern Liquid Chromatography — n-Hexane NP standard, eo=0.00
GESTIS — GESTIS Substance Database — n-Hexane

Toluene

NIST — NIST Chemistry WebBook — Toluene (CAS 108-88-3)
IARC 71 — IARC Monograph 71 — Toluene
Hansen 2007 — Hansen Solubility Parameters — Toluene (dD=18.0, dP=1.4, dH=2.0)
Smallwood — Handbook of Organic Solvent Properties — Toluene
GESTIS — GESTIS Substance Database — Toluene

Oplosbaarheidstheorie (toegepast bij de voorspelling van compatibiliteit):

Yalkowsky, Samuel H., and Shri C. Valvani. 1980. "Solubility and Partitioning I: Solubility of Nonelectrolytes in Water." Journal of Pharmaceutical Sciences 69 (8): 912–922. https://doi.org/10.1002/jps.2600690814 — General Solubility Equation (GSE): logS = 0.5 − logP − 0.01(MP−25).
Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook. 2nd ed. CRC Press. https://doi.org/10.1201/9781420006834 — HSP-triplet (dD, dP, dH) + Ra-formule.
Stefanis, E., and C. Panayiotou. 2008. "Prediction of Hansen Solubility Parameters with a New Group-Contribution Method." Int J Thermophys 29: 568–585. https://doi.org/10.1007/s10765-008-0415-z
Reichardt, Christian, and Thomas Welton. 2011. Solvents and Solvent Effects in Organic Chemistry. 4th ed. Wiley-VCH. https://doi.org/10.1002/9783527632220 — E_T(30) polarity scale, solwatochromia.
Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. Introduction to Modern Liquid Chromatography. 3rd ed. Wiley. https://doi.org/10.1002/9780470508183 — Eluotropic series, polarity index.
Van Krevelen, D. W., and K. Te Nijenhuis. 2009. Properties of Polymers. 4th ed. Elsevier. https://doi.org/10.1016/B978-0-08-054819-7.X0001-5 — Hoftyzer–Van Krevelen group contribution dla dD/dP/dH z SMILES.
Marcus, Yizhak. 1998. The Properties of Solvents. Wiley Series in Solution Chemistry, Vol. 4. ISBN 9780471983699 — Volledige tabellarische set van 250+ oplosmiddelen (ε, μ, doniciteit, acceptorgetallen).
PubChem Compound Database — CAS 872-50-4 lookup ↗ — logP (XLogP3), water solubility experimental + predicted.

Volledige bibliografie in het accordeon REFERENTIES (onderaan de pagina) — Chicago Manual of Style 17th ed., Author-Date.

🌐 Hansen Solubility Sphere (3D)

Hoe dichter bij het molecuul (rode bol), hoe beter het oplosmiddel. · Geavanceerd: labels + raster + assen + pulsatie.

Uw molecuul

Dobra (Ra < R₀)

Graniczna (Ra < 1,5×R₀)

Poor (Ra ≥ 1.5×R₀)

Ra < R₀ = good miscibility · Ra < 1,5×R₀ = borderline · above = poor (R₀ — radius of the Hansen sphere of this molecule) For this molecule R₀ = 8..

📚 Data sources HSP + Ra

(2022). "Workplace environmental exposure level guide: n-Methyl-2-pyrrolidone.". Toxicology and industrial health. https://doi.org/10.1177/07482337221093838 [DOI ↗]
O.V. Ilyichova, M.J. Scanlon, P.E. Thompson. (2020). "Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 5 (1-methyl-4-phenylpyrrolidin-2-one)". https://doi.org/10.2210/pdb6vub/pdb [DOI ↗]
O.V. Ilyichova, M.J. Scanlon, P.E. Thompson. (2020). "Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 7b (1-methyl-4-(4-(piperidin-1-ylsulfonyl)phenyl)pyrrolidin-2-one)". https://doi.org/10.2210/pdb6vuc/pdb [DOI ↗]
Christian Wohlfarth. (2017). "Viscosity of N-methylpyrrolidin-2-one". Viscosity of Pure Organic Liquids and Binary Liquid Mixtures. https://doi.org/10.1007/978-3-662-49218-5_144 [DOI ↗]
Christian Wohlfarth. (2017). "Refractive index of N-methylpyrrolidin-2-one". Optical Constants. https://doi.org/10.1007/978-3-662-49236-9_177 [DOI ↗]
Carlos Ordonez, Marina S. Fonari, Qiang Wei et al.. (2016). "Crystal structure of poly[bis(ammonium) [bis(μ4-benzene-1,3,5-tricarboxylato)dizincate] 1-methylpyrrolidin-2-one disolvate]". Acta Crystallographica Section E: Crystallographic Communications. https://doi.org/10.1107/S2056989016007027 [DOI ↗]
Li Q, Liu R, Zhao J et al.. (2016). "N-methyl pyrrolidone (NMP) ameliorates the hypoxia-reduced osteoblast differentiation via inhibiting the NF-κB signaling.". The Journal of toxicological sciences. https://doi.org/10.2131/jts.41.701 [DOI ↗]
et al.. (2015). "NMR spectroscopy and theoretical calculations in the conformational analysis of 1-methylpyrrolidin-2-one 3-halo-derivatives.". https://doi.org/10.1021/jp512378g [DOI ↗]
Hansen Solubility Database — hansen-solubility.com
PubChem — pubchem.ncbi.nlm.nih.gov

Methode: Group Contribution (GC) — snelle schatting van δD/δP/δH uit logP wanneer er geen experimentele gegevens zijn. Nauwkeurigheid ±2 MPa^½. Voor meer precisie → HSPiP-software.

Hansen Solubility Parameters:

δD: 18 MPa^0.5

δP: 12.3 MPa^0.5

δH: 7.2 MPa^0.5

⚗️ Controleer de reactiecompatibiliteit MolGod_RXNCOMP_1

Gezondheid: 1/4

Ontvlambaarheid: 0/4

Reactiviteit: 0/4

Volgens NFPA 704 / berekend uit H-codes

Controleer of N-methyl-2-pyrrolidone compatibel is met een ander reagens

📦 Opslagcompatibiliteitsmatrix

	Zuren	Basen	Oxidatoren	Ontvlambaar	Giftig	Gazy
Zuren	✓	✗	✗	✗	⚠	✗
Basen	✗	✓	⚠	⚠	⚠	⚠
Oxidatoren	✗	⚠	✓	✗	⚠	✗
Ontvlambaar	✗	⚠	✗	✓	⚠	✗
Giftig	⚠	⚠	⚠	⚠	✓	⚠
Gazy	✗	⚠	✗	✗	⚠	✓

✓ Samen te bewaren · ⚠ Voorzichtig · ✗ NIET samen bewaren · OSHA Chemical Segregation ↗

Compatibiliteitsgegevens uit: Bretherick's Handbook (7th ed.) ↗, GESTIS ↗, ECHA REACH ↗, NFPA 704 ↗

🧮 Laboratoriumcalculators (8) MolGod_LABCALC_1

ppm → mg/L

Temperatuur C↔F↔K

Geverifieerde formules: IUPAC Gold Book ↗, DOI ↗

📊 Spectroscopische spectradatabases MolGod_SPECDB_3

¹H NMR NMRShiftDB ↗ IR NIST WebBook ↗ MS MoNA ↗ UV-Vis SDBS Japan ↗ MS (NIST) NIST MS ↗ NMR (SDBS) SDBS NMR ↗ JP Monograph Farmacopea JP ↗ WHO INN WHO Model ↗ DOAJ Open Access ↗

📋 Generator van laboratoriumprotocollen MolGod_PROTOCOL_1

Doelconcentratie

Volume (mL)

Initialen

Protocol gegenereerd op basis van: GHS SDS, Aldrich Lab Guide ↗

🏷️ Etikettengenerator (QR) MolGod_LABEL_1

Concentratie

Bereidingsdatum

Initialen

Deskryptory Lipinskiego (struktura)

Radardiagram van drug-likeness (Lipinski Ro5 / Veber). Groene zone = overeenstemming met de criteria.

Voorspellende gegevens — eigenschappen berekend in silico (SMILES/RDKit). Deze vervangen geen klinische studies. Niet gebruiken voor de beoordeling van geneesmiddelen zonder experimentele verificatie.

✓ Lipinski Ro5✓ Veber✓ Egan✗ Ghose (MW=99, LogP=-0.5)✗ REOS (MW=99)✓ Lead-like Ro3

Eigenschap	Waarde	Beoordeling
Absorptie (GI)	hoog	✓
BBB-permeabiliteit	ja (dringt door)
Biobeschikbaarheid (Daina 2017)	55%
CYP450-profiel	CYP1A2 non-inhibitorCYP2C9 non-inhibitorCYP2C19 non-inhibitorCYP2D6 non-inhibitorCYP3A4 non-inhibitor
PAINS-waarschuwingen	0	✓
Brenk-waarschuwingen	0	✓
pKa (pH 7.4)	9 (predicted)
hERG (cardiotox.)	✓ nee
P-gp-substraat	—
Ames-mutageniteit	✓ nee
DILI (hepatotox.)	—
LogS (wateroplosb.)	—

Bronnen (ADMET-methodologie)

Lipinski, Christopher A., Franco Lombardo, Beryl W. Dominy, and Paul J. Feeney. 1997. "Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings." Advanced Drug Delivery Reviews 23 (1-3): 3-25.
Veber, Daniel F., Stephen R. Johnson, Hung-Yuan Cheng, et al. 2002. "Molecular properties that influence the oral bioavailability of drug candidates." Journal of Medicinal Chemistry 45 (12): 2615-2623.
Daina, Antoine, Olivier Michielin, and Vincent Zoete. 2017. "SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness." Scientific Reports 7: 42717.
Egan, William J., and Gregory Lauri. 2002. "Prediction of intestinal permeability." Advanced Drug Delivery Reviews 54 (3): 273-289.
Baell, Jonathan B., and Georgina A. Holloway. 2010. "New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries." Journal of Medicinal Chemistry 53 (7): 2719-2740.
Brenk, Ruth, Alessandro Schipani, Daniel James, et al. 2008. "Lessons learnt from assembling screening libraries for drug discovery for neglected diseases." ChemMedChem 3 (3): 435-444.
Ertl, Peter, and Ansgar Schuffenhauer. 2009. "Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions." Journal of Cheminformatics 1: 8.
Bickerton, G. Richard, Gaia V. Paolini, Jérémy Besnard, Sorel Muresan, and Andrew L. Hopkins. 2012. "Quantifying the Chemical Beauty of Drugs." Nature Chemistry 4 (2): 90-98.
Hopkins, Andrew L., and Colin R. Groom. 2002. "The Druggable Genome." Nature Reviews Drug Discovery 1 (9): 727-730.
Ghose, Arup K., Vellarkad N. Viswanadhan, and John J. Wendoloski. 1999. "A Knowledge-Based Approach in Designing Combinatorial or Medicinal Chemistry Libraries for Drug Discovery." Journal of Combinatorial Chemistry 1 (1): 55-68.
Tice, Raymond R., Christopher P. Austin, Robert J. Kavlock, and John R. Bucher. 2013. "Improving the Human Hazard Characterization of Chemicals: A Tox21 Update." Environmental Health Perspectives 121 (7): 756-765.
Leeson, Paul D., and Brian Springthorpe. 2007. "The Influence of Drug-Like Concepts on Decision-Making in Medicinal Chemistry." Nature Reviews Drug Discovery 6 (11): 881-890.
Hann, Michael M. 2011. "Molecular Obesity, Potency and Other Addictions in Drug Discovery." MedChemComm 2 (5): 349-355.
Davies, Mark, Michał Nowotka, George Papadatos, et al. 2015. "ChEMBL Web Services: Streamlining Access to Drug Discovery Data and Utilities." Nucleic Acids Research 43 (W1): W612-W620.
Walters, W. Patrick, and Mark A. Murcko. 2002. "Prediction of 'Drug-Likeness.'". Advanced Drug Delivery Reviews 54 (3): 255–271. https://doi.org/10.1016/S0169-409X(02)00003-0.
Congreve, Miles, Robin Carr, Christopher Murray, and Harren Jhoti. 2003. "A 'Rule of Three' for Fragment-Based Lead Discovery?" Drug Discovery Today 8 (19): 876–877. https://doi.org/10.1016/S1359-6446(03)02831-9.
Brenk, Ruth, Alessandro Schipani, Daniel James, Agata Krasowski, Iain Hugh Gilbert, Julie Frearson, and Paul Graham Wyatt. 2008. "Lessons Learnt from Assembling Screening Libraries for Drug Discovery for Neglected Diseases." ChemMedChem 3 (3): 435-444.
Schomburg, Karen T., Sascha Bietz, Hans Briem, Andrea M. Henzler, Stefan Urbaczek, and Matthias Rarey. 2014. "Facing the Challenges of Structure-Based Target Prediction by Inverse Virtual Screening." Journal of Chemical Information and Modeling 54 (6): 1676-1686.
Bemis, Guy W., and Mark A. Murcko. 1996. "The Properties of Known Drugs. 1. Molecular Frameworks." Journal of Medicinal Chemistry 39 (15): 2887-2893.
Schomburg, Karen T., and Matthias Rarey. 2014. "What Is the Potential of Structure-Based Target Prediction Methods?" Future Medicinal Chemistry 6 (17): 1987-1989.
(2022). "Workplace environmental exposure level guide: n-Methyl-2-pyrrolidone.". Toxicology and industrial health. https://doi.org/10.1177/07482337221093838
O.V. Ilyichova, M.J. Scanlon, P.E. Thompson. (2020). "Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 5 (1-methyl-4-phenylpyrrolidin-2-one)". https://doi.org/10.2210/pdb6vub/pdb
O.V. Ilyichova, M.J. Scanlon, P.E. Thompson. (2020). "Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 7b (1-methyl-4-(4-(piperidin-1-ylsulfonyl)phenyl)pyrrolidin-2-one)". https://doi.org/10.2210/pdb6vuc/pdb
Christian Wohlfarth. (2017). "Viscosity of N-methylpyrrolidin-2-one". Viscosity of Pure Organic Liquids and Binary Liquid Mixtures. https://doi.org/10.1007/978-3-662-49218-5_144
Christian Wohlfarth. (2017). "Refractive index of N-methylpyrrolidin-2-one". Optical Constants. https://doi.org/10.1007/978-3-662-49236-9_177
Carlos Ordonez, Marina S. Fonari, Qiang Wei et al.. (2016). "Crystal structure of poly[bis(ammonium) [bis(μ4-benzene-1,3,5-tricarboxylato)dizincate] 1-methylpyrrolidin-2-one disolvate]". Acta Crystallographica Section E: Crystallographic Communications. https://doi.org/10.1107/S2056989016007027
Li Q, Liu R, Zhao J et al.. (2016). "N-methyl pyrrolidone (NMP) ameliorates the hypoxia-reduced osteoblast differentiation via inhibiting the NF-κB signaling.". The Journal of toxicological sciences. https://doi.org/10.2131/jts.41.701
et al.. (2015). "NMR spectroscopy and theoretical calculations in the conformational analysis of 1-methylpyrrolidin-2-one 3-halo-derivatives.". https://doi.org/10.1021/jp512378g
Evgeny Bulatov, Dina Boyarskaya, Tatiana Chulkova et al.. (2014). "2,3-Diphenylmaleimide 1-methylpyrrolidin-2-one monosolvate". Acta Crystallographica Section E. https://doi.org/10.1107/S1600536814002372
Cilurzo F, Vistoli G, Selmin F et al.. (2014). "An insight into the skin penetration enhancement mechanism of N-methylpyrrolidone.". Molecular pharmaceutics. https://doi.org/10.1021/mp400675d
C.W. Chung, P. Bamborough. (2012). "N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 1-METHYLPYRROLIDIN-2-ONE". https://doi.org/10.2210/pdb4a9f/pdb
Xi Li, Youwei Cheng, Ge Peng et al.. (2011). "Naphthalene-2,6-dicarboxylic acid–1-methylpyrrolidin-2-one (1/2)". Acta Crystallographica Section E. https://doi.org/10.1107/S1600536810052396
Shibata H, Mizuguchi J. (2010). "6-{5-Amino-3-tert-butyl-4-[(E)-(3-methyl-1,2,4-thiadiazol-5-yl)diazen-yl]-1H-pyrazol-1-yl}-1,3,5-triazine-2,4(1H,3H)-dione-1-methyl-pyrrolidin-2-one-water (1/1/1).". Acta crystallographica. Section E, Structure reports online. https://doi.org/10.1107/S1600536810010871
John A. Joule, Mehdi M. Baradarani, Masomeh Aghazadeh et al.. (2009). "3-(1-Methylpyrrolidin-2-ylidene)-3H-indole sesquihydrate". Acta Crystallographica Section E. https://doi.org/10.1107/S1600536809047606
Yan-Xiong Fang, Hua-Rong Huang, Zhi-Yun Du et al.. (2008). "5-Hydroxy-1-methyl-3,4-dihydro-2H-pyrrolium hydrogensulfate". Acta Crystallographica Section E. https://doi.org/10.1107/S1600536808022460
Ch. Wohlfarth. (2008). "Viscosity of N-methylpyrrolidin-2-one". Landolt-Börnstein - Group IV Physical Chemistry. https://doi.org/10.1007/978-3-540-75486-2_147
L. R. Subramanian. (2004). "Using 1-Methylpyrrolidin-2-one". Three Carbon-Heteroatom Bonds: Nitriles, Isocyanides, and Derivatives. https://doi.org/10.1055/sos-sd-019-00052
Julio Seijas, M. Vazquez-Tato, Luis Barreiro-Castro et al.. (1999). "Synthesis of 3-benzylidene-1-methylpyrrolidin-2-one through 3-chloromethylene-1-methylpyrrolidin-2-one.". Proceedings of The 3rd International Electronic Conference on Synthetic Organic Chemistry. https://doi.org/10.3390/ecsoc-3-01738
Liu B, Jin X, Chen X et al. 2023. "Two New Lactam Derivatives from Micromelum falcatum (Lour.) Tan. with Brine Shrimp Larvae Toxicity." Molecules (Basel, Switzerland). DOI: 10.3390/molecules28207157. [DOI ↗]
Xin Chao Liu, Daowan Lai, Qi Zhi Liu et al. 2016. "Bioactivities of a New Pyrrolidine Alkaloid from the Root Barks of Orixa japonica." Molecules. DOI: 10.3390/molecules21121665. [DOI ↗]
Bolton, Evan E., Yanli Wang, Paul A. Thiessen, and Stephen H. Bryant. 2008. "PubChem: Integrated Platform of Small Molecules and Biological Activities." Annual Reports in Computational Chemistry 4: 217-241. [DOI ↗]
Kim, Sunghwan, Jie Chen, Tiejun Cheng, et al. 2023. "PubChem 2023 update." Nucleic Acids Research 51 (D1): D1373-D1380. [DOI ↗]
Kim, Sunghwan, Tiejun Cheng, Jianyong He, Chen Cheng, et al. 2021. "PubChem Protein, Pathway, Reaction, and Disease Specifications." Journal of Cheminformatics 13: 16. [DOI ↗]
Hähnke, Volker D., Sunghwan Kim, and Evan E. Bolton. 2018. "PubChem chemical structure standardization." Journal of Cheminformatics 10: 36. [DOI ↗]
Wang, Yanli, Stephen H. Bryant, Tiejun Cheng, Jiyao Wang, et al. 2017. "PubChem BioAssay: 2017 update." Nucleic Acids Research 45 (D1): D955-D963. [DOI ↗]
Cheng, Tiejun, et al. 2014. "Computation of Octanol-Water Partition Coefficients by Guiding an Additive Model with Knowledge." Journal of Chemical Information and Modeling 54 (3): 793-805. [DOI ↗]
Julio Seijas, M. Vazquez-Tato, Luis Barreiro-Castro et al. 1999. "Synthesis of 3-benzylidene-1-methylpyrrolidin-2-one through 3-chloromethylene-1-methylpyrrolidin-2-one." Proceedings of The 3rd International Electronic Conference on Synthetic Organic Chemistry. DOI: 10.3390/ecsoc-3-01738. [DOI ↗]
2017. "1-Methyl-2-pyrrolidone." ACS Reagent Chemicals. DOI: 10.1021/acsreagents.4227. [DOI ↗]
2017. "1-Methyl-2-pyrrolidone." ACS Reagent Chemicals. DOI: 10.1021/acsreagents.4227.20160601. [DOI ↗]
2017. "1-Methyl-2-pyrrolidone." ACS Reagent Chemicals. DOI: 10.1021/acsreagents.4227.20250401. [DOI ↗]
Anonymous. 2017. "1-Methyl-2-pyrrolidone." ACS Reagent Chemicals. https://doi.org/10.1021/acsreagents.4227. [DOI ↗]
Anonymous. 2017. "1-Methyl-2-pyrrolidone." ACS Reagent Chemicals. https://doi.org/10.1021/acsreagents.4227.20160601. [DOI ↗]
Anonymous. 2017. "1-Methyl-2-pyrrolidone." ACS Reagent Chemicals. https://doi.org/10.1021/acsreagents.4227.20250401. [DOI ↗]
PubMed PMID PubChem. (Metadata fetch failed.) ↗
"Leather. Chemical determination of N-methyl-2-pyrrolidone (NMP) in leather." DOI: 10.3403/30283355u. [DOI ↗]
"Leather. Chemical determination of N-methyl-2-pyrrolidone (NMP) in leather." DOI: 10.3403/30283355. [DOI ↗]
Anonymous. "Leather. Chemical determination of N-methyl-2-pyrrolidone (NMP) in leather.". https://doi.org/10.3403/30283355u. [DOI ↗]
Anonymous. "Leather. Chemical determination of N-methyl-2-pyrrolidone (NMP) in leather.". https://doi.org/10.3403/30283355. [DOI ↗]
Carlos Ordonez, Marina S. Fonari, Qiang Wei et al. 2016. "Crystal structure of poly[bis(ammonium) [bis(μ4-benzene-1,3,5-tricarboxylato)dizincate] 1-methylpyrrolidin-2-one disolvate]." Acta Crystallographica Section E: Crystallographic Communications. DOI: 10.1107/S2056989016007027. [DOI ↗]
Wilkinson, Mark D., et al. 2016. "The FAIR Guiding Principles for scientific data management and stewardship." Scientific Data 3: 160018. [DOI ↗]
et al. 2015. "NMR spectroscopy and theoretical calculations in the conformational analysis of 1-methylpyrrolidin-2-one 3-halo-derivatives." DOI: 10.1021/jp512378g. [DOI ↗]
Evgeny Bulatov, Dina Boyarskaya, Tatiana Chulkova et al. 2014. "2,3-Diphenylmaleimide 1-methylpyrrolidin-2-one monosolvate." Acta Crystallographica Section E. DOI: 10.1107/S1600536814002372. [DOI ↗]
Xi Li, Youwei Cheng, Ge Peng et al. 2011. "Naphthalene-2,6-dicarboxylic acid–1-methylpyrrolidin-2-one (1/2)." Acta Crystallographica Section E. DOI: 10.1107/S1600536810052396. [DOI ↗]
Shibata H, Mizuguchi J. 2010. "6-{5-Amino-3-tert-butyl-4-[(E)-(3-methyl-1,2,4-thiadiazol-5-yl)diazen-yl]-1H-pyrazol-1-yl}-1,3,5-triazine-2,4(1H,3H)-dione-1-methyl-pyrrolidin-2-one-water (1/1/1)." Acta crystallographica. Section E, Structure reports online. DOI: 10.1107/S1600536810010871. [DOI ↗]
John A. Joule, Mehdi M. Baradarani, Masomeh Aghazadeh et al. 2009. "3-(1-Methylpyrrolidin-2-ylidene)-3H-indole sesquihydrate." Acta Crystallographica Section E. DOI: 10.1107/S1600536809047606. [DOI ↗]
Yan-Xiong Fang, Hua-Rong Huang, Zhi-Yun Du et al. 2008. "5-Hydroxy-1-methyl-3,4-dihydro-2H-pyrrolium hydrogensulfate." Acta Crystallographica Section E. DOI: 10.1107/S1600536808022460. [DOI ↗]
Hersey, Anne, et al. 2015. "Chemical databases: curation or integration by user-defined equivalence?" Drug Discovery Today: Technologies 14: 17-24.
2021. "4-azaindole compounds." [ChEMBL bioactivity primary lit]
2020. "4-azaindole compounds." [ChEMBL bioactivity primary lit]
Veber, Daniel F., Stephen R. Johnson, Hung-Yuan Cheng, Brian R. Smith, Keith W. Ward, and Kenneth D. Kopple. 2002. "Molecular Properties That Influence the Oral Bioavailability of Drug Candidates." Journal of Medicinal Chemistry 45 (12): 2615-2623.
ECHA. 2024. "REACH Guidance." European Chemicals Agency. ↗
Sridharan, Kannan, Al Banna, Rashed, Husain, Aysha. 2021. "Evaluation of pharmacokinetics of warfarin from validated pharmacokinetic-pharmacodynamic model." ADMET and DMPK. https://doi.org/10.5599/admet.909. [DOI ↗]
Groom, Colin R., Ian J. Bruno, Matthew P. Lightfoot, and Suzanna C. Ward. 2016. "The Cambridge Structural Database." Acta Crystallographica Section B 72 (2): 171-179. ↗

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📚 Overzicht van de wetenschappelijke literatuur — CAS 872-50-4MolGod_LITHUB_MAIN

⭐ Belangrijkste bevindingen (wetenschappelijke literatuur) 12 publicaties

🏆 CAS 872-50-4 — multi-criteria ranking (W12): 30% citaties · 20% recentheid · 20% onderwerp · 15% historisch · 15% open access.

#1

Crystal structure of poly[bis(ammonium) [bis(μ4-benzene-1,3,5-tricarboxylato)dizincate] 1-methylpyrrolidin-2-one disolvate]

Carlos Ordonez, Marina S. Fonari, Qiang Wei et al. (2016) · Acta Crystallographica Section E: Crystallographic Communications

Waarom het belangrijk is: Open access

SCORE 5.65 Mechanisme Open Access DOI ↗
#2

NMR spectroscopy and theoretical calculations in the conformational analysis of 1-methylpyrrolidin-2-one 3-halo-derivatives.

et al. (2015) · The Journal of Physical Chemistry A

Waarom het belangrijk is: Geselecteerd op basis van een multicriteria-score (citaties + recentheid + onderwerp + historisch + OA).

SCORE 4.8 Analytiek Citations: 1 DOI ↗ PubMed ↗
#3

Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 5 (1-methyl-4-phenylpyrrolidin-2-one)

O.V. Ilyichova, M.J. Scanlon, P.E. Thompson (2020)

Waarom het belangrijk is: Geselecteerd op basis van een multicriteria-score (citaties + recentheid + onderwerp + historisch + OA).

SCORE 4.6 Mechanisme DOI ↗
#4

Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 7b (1-methyl-4-(4-(piperidin-1-ylsulfonyl)phenyl)pyrrolidin-2-one)

O.V. Ilyichova, M.J. Scanlon, P.E. Thompson (2020)

Waarom het belangrijk is: Geselecteerd op basis van een multicriteria-score (citaties + recentheid + onderwerp + historisch + OA).

SCORE 4.6 Mechanisme DOI ↗
#5

2,3-Diphenylmaleimide 1-methylpyrrolidin-2-one monosolvate

Evgeny Bulatov, Dina Boyarskaya, Tatiana Chulkova et al. (2014) · Acta Crystallographica Section E

Waarom het belangrijk is: Open access

SCORE 4.25 Mechanisme Open Access DOI ↗
#6

Workplace environmental exposure level guide: n-Methyl-2-pyrrolidone.

(2022) · Toxicology and industrial health

Waarom het belangrijk is: Geselecteerd op basis van een multicriteria-score (citaties + recentheid + onderwerp + historisch + OA).

SCORE 3.6 Mechanisme DOI ↗ PubMed ↗
#7

Naphthalene-2,6-dicarboxylic acid–1-methylpyrrolidin-2-one (1/2)

Xi Li, Youwei Cheng, Ge Peng et al. (2011) · Acta Crystallographica Section E

Waarom het belangrijk is: Open access

SCORE 3.35 Mechanisme Open Access DOI ↗
#8

Synthesis of 3-benzylidene-1-methylpyrrolidin-2-one through 3-chloromethylene-1-methylpyrrolidin-2-one.

Julio Seijas, M. Vazquez-Tato, Luis Barreiro-Castro et al. (1999) · Proceedings of The 3rd International Electronic Conference on Synthetic Organic Chemistry

Waarom het belangrijk is: Open access

SCORE 3.05 Mechanisme Open Access DOI ↗
#9

6-{5-Amino-3-tert-butyl-4-[(E)-(3-methyl-1,2,4-thiadiazol-5-yl)diazen-yl]-1H-pyrazol-1-yl}-1,3,5-triazine-2,4(1H,3H)-dione-1-methyl-pyrrolidin-2-one-water (1/1/1).

Shibata H, Mizuguchi J (2010) · Acta crystallographica. Section E, Structure reports online

Waarom het belangrijk is: Open access

SCORE 2.25 Mechanisme Open Access DOI ↗ PubMed ↗
#10

3-(1-Methylpyrrolidin-2-ylidene)-3H-indole sesquihydrate

John A. Joule, Mehdi M. Baradarani, Masomeh Aghazadeh et al. (2009) · Acta Crystallographica Section E

Waarom het belangrijk is: Open access

SCORE 2.25 Mechanisme Open Access DOI ↗
#11

5-Hydroxy-1-methyl-3,4-dihydro-2H-pyrrolium hydrogensulfate

Yan-Xiong Fang, Hua-Rong Huang, Zhi-Yun Du et al. (2008) · Acta Crystallographica Section E

Waarom het belangrijk is: Open access

SCORE 2.25 Mechanisme Open Access DOI ↗
#12

An insight into the skin penetration enhancement mechanism of N-methylpyrrolidone.

Cilurzo F, Vistoli G, Selmin F et al. (2014) · Molecular pharmaceutics

Waarom het belangrijk is: Geselecteerd op basis van een multicriteria-score (citaties + recentheid + onderwerp + historisch + OA).

SCORE 2 Mechanisme DOI ↗ PubMed ↗

Tag	TF	DF	IDF	Score
-methylpyrrolidin- -one	14	10	1.31	25.679
title compound	5	5	1.916	13.414
-hydroxyphenyl	4	2	2.609	10.438
crystal structure	3	3	2.322	9.751
molecules	4	3	2.322	9.287
-methyl-	4	4	2.099	8.394
-one molecules	2	2	2.609	7.306
asymmetric unit	2	2	2.609	7.306
unit title	2	2	2.609	7.306
compound contains	2	2	2.609	7.306

🔬 HPLC — methoden en parameters — CAS 872-50-4MolGod_HPLCHUB_MAIN

📈 HPLC-gradiënt — optimalisator (LSS) SJABLOON

Gradiënt gebaseerd op PubChem XLogP3 + LSS (Snyder et al. 2010, hfdst. 9).

Kolom: C18
Buffer: phosphate
Debiet: 1 mL/min
logP: -0.5 (PubChem XLogP3)
Ramp: 5% → 95% B, 10 min
Totale analysetijd: 23 min

t (min)	%A	%B	flow (mL/min)	Opmerking
0	95	5	1	start (evenwicht)
2	95	5	1	einde van de initiële hold
12	5	95	1	einde van de LSS-ramp
17	5	95	1	kolomspoeling
18	95	5	1	terug naar init
23	95	5	1	her-equilibratie

📚 Wetenschappelijke referenties (Chicago Author-Date)

Snyder, Lloyd R., John W. Dolan, and Joseph J. Kirkland. 2010. Introduction to Modern Liquid Chromatography. Wiley. — Chapter 9 — gradient elution, LSS theory (cited as Snyder et al. 2010 in tool description).
Schoenmakers, Peter J. 1986. Optimization of Chromatographic Selectivity: A Guide to Method Development. Elsevier. — Numerical optimization of gradient programs.
Snyder, L. R., and J. W. Dolan. 2007. High-Performance Gradient Elution: The Practical Application of the Linear-Solvent-Strength Model. Wiley. — Foundational LSS reference for the %B_init = 5 + 8·logP heuristic implemented here.
Nikitas, Pavlos, and Adrian Pappa-Louisi. 2009. "Retention models for isocratic and gradient elution in reversed-phase liquid chromatography." Journal of Chromatography A 1216: 1737-1755. [DOI ↗] — Modern review of gradient retention models — basis for non-LSS extensions.
Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772. [DOI ↗]
Dong, Michael W. 2019. HPLC and UHPLC for Practicing Scientists. Wiley. https://doi.org/10.1002/9781119313793. — Modern UHPLC gradient programming, sub-2 µm scaling rules.
Wu, Naijun, and Anton M. Clausen. 2007. "Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations." Journal of Separation Science 30: 1167-1182. [DOI ↗]
Stoll, Dwight R., and Peter W. Carr. 2017. "Two-Dimensional Liquid Chromatography: A State of the Art Tutorial." Analytical Chemistry 89: 519-531. [DOI ↗] — Reference for orthogonal gradient design (2D-LC second dimension).
Dolan, John W.. 2013. "When to Modify Method Conditions." LCGC North America 31: 192-199.
Meyer, Veronika R. 2010. Practical High-Performance Liquid Chromatography. Wiley. — Chapter 7 — practical gradient design with isokratyczny scouting.

REST: /wp-json/molgod/v1/hplc/gradient/872-50-4

📐 Kolomafmetingen — van Deemter-calculator N=12,466

Formule: H = A + B/u + C·u (Van Deemter et al. 1956), N = L/H, ΔP ≈ η·L·u / (K_p·dp²) (Knox 1977). u_opt = √(B/C) (Giddings 1965).

Afmetingen	150 × 4.6 mm, 5 µm
Theoretische schotels (N)	12,466
N bij u_opt	12,500
HETP (huidig)	12.032 µm
Min. HETP	12 µm
Lineaire snelheid (u)	0.1003 cm/s
u_opt (van Deemter)	0.12 cm/s
Tegendruk (ΔP)	42.1 bar
Analysetijd (dood volume)	2.49 min

📚 Wetenschappelijke referenties (Chicago Author-Date)

Van Deemter, J. J., F. J. Zuiderweg, and A. Klinkenberg. 1956. "Longitudinal diffusion and resistance to mass transfer as causes of nonideality in chromatography." Chemical Engineering Science 5: 271-289. https://doi.org/10.1016/0009-2509(56)80003-1 — Original van Deemter equation paper — basis of H = A + B/u + C·u in this calculator.
Giddings, J. Calvin. 1965. "Dynamics of Chromatography, Part I: Principles and Theory.". Marcel Dekker. — Theoretical underpinning of HETP minimum and u_opt = sqrt(B/C).
Poppe, Hans. 1997. "Some reflections on speed and efficiency of modern chromatographic methods." Journal of Chromatography A 778: 3-21. https://doi.org/10.1016/S0021-9673(97)00376-2 — Speed-efficiency Pareto plot — context for sub-2 µm UHPLC scaling.
Wu, Naijun, and Anton M. Clausen. 2007. "Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations." Journal of Separation Science 30: 1167-1182. https://doi.org/10.1002/jssc.200700026 — UHPLC pressure scaling — extends Darcy ΔP formula to sub-2 µm particles.
Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772. https://doi.org/10.1016/j.chroma.2008.11.094 — Modern reinterpretation of A, B, C terms (eddy diffusion vs. b-term).
Knox, John H.. 1977. "Practical aspects of LC theory." Journal of Chromatographic Science 15: 352-364. https://doi.org/10.1093/chromsci/15.9.352 — Reduced plate height equation h = a·v^(1/3) + b/v + c·v.
Dong, Michael W.. 2019. "HPLC and UHPLC for Practicing Scientists.". Wiley (2nd ed.). https://doi.org/10.1002/9781119313793 — Practical N targets vs particle size table (UHPLC method scaling).
Snyder, L. R., J. J. Kirkland, and J. L. Glajch. 1997. "Practical HPLC Method Development.". Wiley (2nd ed.). — Column dimensioning rules of thumb (L, dp, dc) for given α and N.
Engelhardt, Heinz. 2014. "100 Years of Chromatography.". Wiley-VCH (2nd ed.).
Meyer, Veronika R.. 2010. "Practical High-Performance Liquid Chromatography.". Wiley (5th ed.).

REST: /wp-json/molgod/v1/hplc/column/872-50-4

🧪 Mobiele fase — compatibiliteitsmatrix MISCIBLE

Component	Naam	UV-cutoff (nm)	P'	Detectoren
Oplosm.	Acetonitrile (MeCN)	190	5.8	UV, MS, ELSD, RID, FLD
Oplosm.	Water	190	10.2	UV, MS, ELSD, RID, FLD
Buffer	Phosphate (KH2PO4 / K2HPO4)	195	pH 2.0-3.0 / 6.5-8.0 / 11.0-12.5	MS ✗

Detector: UV — compatibel met beide oplosmiddelen.

📚 Wetenschappelijke referenties (Chicago Author-Date)

Sadek, Paul C.. 2002. "The HPLC Solvent Guide.". Wiley-Interscience (2nd ed.).
Snyder, L. R.. 1978. "Classification of the solvent properties of common liquids." Journal of Chromatographic Science 16: 223-234. https://doi.org/10.1093/chromsci/16.6.223
Reichardt, Christian, and Thomas Welton. 2010. "Solvents and Solvent Effects in Organic Chemistry.". Wiley-VCH (4th ed.).
Vailaya, Anant, and Csaba Horváth. 1998. "Retention thermodynamics in hydrophobic interaction chromatography." Industrial & Engineering Chemistry Research 37: 4040-4055. https://doi.org/10.1021/ie980212h
Krstulović, Andrea M., and Phyllis R. Brown. 1981. "Reversed-phase High-Performance Liquid Chromatography.". Wiley.
Snyder, L. R., J. J. Kirkland, and J. L. Glajch. 1997. "Practical HPLC Method Development.". Wiley (2nd ed.).
Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772. https://doi.org/10.1016/j.chroma.2008.11.094
Boysen, Reinhard I., and Milton T. W. Hearn. 2009. "Multi-modal HPLC of proteins." Journal of Chromatographic Science 47: 645-654. https://doi.org/10.1093/chromsci/47.8.645
Dong, Michael W.. 2019. "HPLC and UHPLC for Practicing Scientists.". Wiley (2nd ed.). https://doi.org/10.1002/9781119313793
Meyer, Veronika R.. 2010. "Practical High-Performance Liquid Chromatography.". Wiley (5th ed.).

REST: /wp-json/molgod/v1/hplc/mobile-phase?solvent_a=...&solvent_b=...

Volledige HPLC-methodegids Peer-reviewed

Molecuulspecifieke scenario's, probleemoplossing en literatuurverwijzingen

Molecular Predictor

Predicted parameters for this molecule (CAS 872-50-4) are based on literature-backed models (Snyder-Dolan LSS, Neue pore-size rules).

Retention Time

-0.05 min

Range: 0.5 – -0.07

confidence: low

Model: Snyder-Dolan LSS na kolumnie C18 150×4.6 mm, gradient 5→95% B w 15 min

UV λ_max

210 nm

confidence: medium

No strong chromophore detected → 210 nm uniwersalne

Concentration

0.5 mg/mL

= 5.044 mM

confidence: high

Safe linear range detektora UV (nie przekroczy 1.5 AU)

Buffer pH

Range: 1.5 – 2.5

confidence: medium

Acid (pKa=0) → mobile phase pH 2 keeps the neutral form (better peak shape)

Injection Volume

20 μL

confidence: medium

Smaller volume for larger molecules (avoiding peak broadening)

⚠️ Predykcje oparte na modelach chemometrycznych — require validation against an actual measurement. Confidence: low/medium/high depending on the available descriptors.

1. Keuze van de mobiele fase Oplosmiddelen, zuiverheidsgraden, inkooplijst

Echt chemicusprobleem

How to prepare the mobile phase for the first time

Protokół mówi "ACN/H₂O 60:40". W szafce masz ACN HPLC grade i wodę z kranu. Nikt ci nie powiedział, że kran = dramat. Koszt błędu: zniszczona kolumna 1800 PLN.

Hoe wij dit oplossen

Exact Solvent List

Name + CAS + Grade + Role in method

Grade Explanations

HPLC vs LC-MS vs Far UV — when to use which

Consumption Calculator

Aantal monsters:

Flow Rate (mL/min):

Runtime (min):

Solvent	Per Sample	Total Needed	Buy (bottles)	Cost
TOTAL COST:	0 PLN

Shopping List

One-click add to cart

Interactieve calculator

Aantal monsters:

Flow Rate (mL/min):

Runtime (min):

Solvent	Per Sample	Total Needed	Buy (bottles)	Cost
TOTAL COST:	0 PLN

Deep Education

De chemie van de mobiele fase begrijpen

Why Acetonitrile vs Methanol?

Property	Acetonitrile (ACN)	Methanol (MeOH)
Viscosity (20°C)	0.37 cP	0.59 cP (+59%)
Back Pressure	~150 bar	~210 bar (+40%)
UV Cutoff	190 nm	205 nm
Elution Strength	Stronger	Weaker
Price (typical)	115 PLN/L	70 PLN/L (-39%)

Van Deemter Equation Impact

H = A + B/u + Cu

Higher viscosity (MeOH) → lower optimal flow rate → longer runtime.

Buffer Selection: Why NH₄HCO₃?

Volatile: MS-compatible (evaporates without residue)
pH range: 6.5–8.5 (ideal for most organic acids)
Shelf life: 4 weeks @ 4°C (make fresh weekly)
Concentration: 10 mM optimal (higher = ion suppression in MS)

Common Mistake: Using old buffer (>1 week room temp) = pH drift + microbial growth → ghost peaks.

Cost Savings Calculator

How much you save by using naszej metody zamiast alternatyw? Kwartalne koszty labu HPLC.

Samples per quarter

Chemist hourly rate (PLN)

Column price (PLN)

1. Solwenty — ACN vs MeOH

—

	Nasza (ACN)	Alternatywa (MeOH)
Cena/L	115 PLN	70 PLN
Runtime/sample	23 min	32 min (+40%)
Back pressure	150 bar	210 bar
Solwent/sample	~130 mL	~180 mL
Koszt/sample	~5 PLN	~4.5 PLN
Czas/sample	23 min	32 min
Czas pracy chemika	—	—
Total/quarter	—	—

2. Kolumna — z guard vs bez

—

	Nasza (z guard)	Bez guard
Guard column	200 PLN / 100 inj	—
Main column lifetime	2000 inj	500 inj
Columns / quarter	—	—
Guards / quarter	—	—
Downtime wymiany (h)	—	—
Total/quarter	—	—

3. Method development — SOP vs scratch

—

	Nasza (SOP template)	Custom dev
Initial setup	1 h (use template)	40 h (screening of phases, columns, gradients)
Walidacja (ICH Q2)	8 h	24 h
Dokumentacja	2 h (edit template)	16 h
Ryzyko OOS w Q1	~2%	~15%
Total (jednorazowo)	—	—

4. Fast gradient (high-throughput) — ROI

—

	Fast (5 min)	Standard (23 min)
Runtime/sample	5 min	23 min
Samples/8h shift	—	—
Shifts potrzebnych	—	—
Koszt pracy	—	—
Savings	—	—

Total annual savings: —

Veelgestelde vragen

ACN vs MeOH — which to choose? +

ACN: niższa lepkość (mniejsze ciśnienie), UV cutoff 190 nm. MeOH: 40% tańszy, ale wyższe ciśnienie +50 bar i UV cutoff 205 nm. Dla gradientu: ACN preferowany.

Source: Chromatography Forum

How much buffer to add to 1 L of water for 10 mM NH₄HCO₃? +

0.79 g NH₄HCO₃ (MW 79.06). Dissolve in 900 mL, make up to 1000 mL, check pH = 7.0±0.2.

Source: r/chemistry

Dla 1-methylpyrrolidin-2-one (logP=) — ACN czy MeOH? +

Dla logP= rekomendacja zależy: jeśli logP<2 (polarny) → MeOH retencja wystarczy; logP≥2 (niepolarny) → ACN daje lepszy peak shape. Dla tej molekuły (MW=99.13, CAS 872-50-4) zaczynaj od ACN w gradiencie 5→95% B.

Source: Snyder LSS Model

Can I use distilled water instead of HPLC grade? +

NIE dla LC-MS (sole w wodzie dest. → piki duchów). OK dla UV-HPLC tylko jeśli filtrujesz 0.22 μm. Bezpiecznie: HPLC grade 9 zł/L.

Source: ResearchGate

2. Gradiëntoptimalisatie Timeline, slope, retention control

Gradient Problem From The Lab

Selectivity by changing the buffer

You have 3 critical peak pairs. Phosphate pH 3 gives Rs=1.4. You need to reach 2.0. Change the pH or the buffer type?

Our Gradient Strategy

Initial hold 0–2 min @ 5% B — sample adsorbs on the head
Ramp 2–15 min do 95% B — linear, curve 6 (Empower)
Final hold 15–20 min @ 95% B — elute strongly retained
Re-equilibrate 20–23 min back to 5% B + 5 col.volumes

Gradient Visualizer

Gradient Timeline

#	Time	%B start	%B end	Duration	Slope (Δ%B/min)	Step

Slope & Dwell Volume Test

Flow rate (mL/min)

Gradient time (min)

%B start

%B end

—

Slope (Δ%B/min)

—

Gradient volume (mL)

—

Dwell vol estimate (mL)

—

k*·t₀ (dla Rs)

💡 Rule of thumb: slope 2-5 %B/min gives the best peak shape · dwell vol = empty tubing from the pump to the column (check a blank run without the column) · k*·t₀ ≥ 3 dla Rs ≥ 2.0.

Snyder-Dolan LSS Model

Log k = log k_w − S·φ, gdzie φ = fraction B. Optymalny gradient: Δφ ≈ 0.6–0.8 per 5 t₀. Dla kolumny 250×4.6mm @ 1 mL/min → t₀ ≈ 2 min → gradient 10–12 min.

Veelgestelde vragen

Dlaczego linear gradient a nie step? +

Linear = płynne odklejanie związku od kolumny = lepszy peak shape (Tf < 1.3). Step gradient daje shock waves = artifacts.

Source: Snyder Seminar

Jakie Rt przewidywane dla 1-methylpyrrolidin-2-one na kolumnie C18 150mm? +

Heurystyka Snyder: Rt ≈ 2.5·logP + 1.2 min. Dla 1-methylpyrrolidin-2-one (logP=) → szacunkowe Rt=— min. ±30% wariancja zależnie od dead volume i gradient slope. Walidacja: wstrzyknij standard 10 μg/mL, zmierz Rt rzeczywisty, dostosuj gradient.

Source: Predictive modeling

How to set the starting %B in the gradient? +

Heurystyka Snydera: start%B = (logP - 1) × 10. Dla logP=2 → start 10% B. Zawsze z 2 min isocratic hold aby pozwolić próbce zaadsorbować.

Source: LCGC

3. Kolomkeuze C18, particle size, dimensions

Column Choice Dilemma

Why am I not seeing any peaks?

You injected the sample, you wait 23 min and... a flat line. Anxiety is rising.

Lesson learned (Student MSc, UW, 2024-10):
Wavelength 254 nm does not work for most carboxylic acids — use 210 nm.

Recommended Columns

Zorbax Eclipse Plus C18

150×4.6 mm · 3.5 μm · pH 2–9

Waters XBridge C18

150×4.6 mm · 3.5 μm · pH 1–12 (high pH)

Phenomenex Kinetex C18

100×4.6 mm · 2.6 μm core-shell · fast

Column Lifetime Rules

Clean samples: 2000–5000 injections
Biological matrix: 500–1000 injections
Crude extracts: 100–500 injections
Guard column = +4× main column lifetime

Veelgestelde vragen

Dla MW=99.13 — jaka porozumienie kolumny (pore size)? +

Rule of thumb: analytes MW10000 (proteins) → pore 1000 Å. For MW=99.13 (CAS 872-50-4) use a standard C18 100 Å column.

Source: Phenomenex Guide

Co to guard column i czy warto? +

Mała kolumnka (2cm) PRZED główną. Łapie zanieczyszczenia. Koszt 200 PLN, wymiana co 100 wstrzyknięć. Oszczędność: 1600 PLN na lifetime głównej kolumny.

Source: Agilent App Notes

C18 vs C8 — which one when? +

C18 (18 węgli, bardziej lipofilowa) dla logP 0-5. C8 (8 węgli) dla bardzo polarnych (logP <0). C4 dla białek. Twój związek logP~2 → C18.

Source: Phenomenex Knowledge

4. Detectie-instellingen UV wavelength, bandwidth, response

Detection Gotcha

What to set on the DAD for an unknown compound?

You do not know λ_max. The DAD covers 200–800 nm. Set it wide or narrow? Use bandwidth 4 or 16 nm?

DAD Settings

Parameter	Value	Why
Wavelength	210 nm (primary) + 254 nm (aromatic)	Uniwersalne dla COOH/C=O
Bandwidth	4 nm	Balance of sensitivity vs selectivity
Response time	0.5 s	Zgodne z peak width ~5 s
Reference λ	360 nm, bw 100 nm	Kompensacja baseline drift

Alternative Detectors

RID — for compounds without UV absorbance (sugars, polymers). Sensitivity x1000 lower.
ELSD — uniwersalny, ale destroys sample (niezgodny z MS).
LC-MS/MS — LOD 1 pg, strukturalna potwierdzenie via MRM.
CAD — charged aerosol, lepsze od ELSD dla lipid/polar.

5. Methodevalidatie SST, precision, accuracy, robustness

Validation Reality Check

OOS investigation — 1 batch fail per spec

Assay 97.5% (spec 98-102%). OOS opened. Within 24h you must determine: root cause (sample / method / system). How?

USP <621> + ICH Q2(R1) Criteria

Parameter	Acceptance	Formula
Resolution (Rs)	≥ 2.0	2(t_R2 − t_R1) / (w₁ + w₂)
Tailing factor (Tf)	≤ 1.5	W_0.05 / (2·f)
Plates (N)	≥ 5000	16·(t_R / w)²
RSD (6 injections)	≤ 2.0%	σ / μ × 100%
Linearity (R²)	≥ 0.9990	80–120% spec, 5 levels

Pre-Flight SST Checklist

Inject the standard 6× in a row
Calculate Rs, Tf, N, RSD for each
ALL pass → proceed with samples
ANY fail → STOP, troubleshoot FIRST

Regulatory Compliance

The method was designed in accordance with the regulations below. Click a badge to see compliance details.

USP <621> Chromatography Compliant

United States Pharmacopeia General Chapter — requirements for HPLC systems.

Resolution (R_s) &geq; 2.0
Tailing factor (T_f) &leq; 2.0
Theoretical plates (N) &geq; 2000
Relative standard deviation (RSD) &leq; 2.0% (6 replicates)

Reference: USP-NF 2024, General Chapter <621> Chromatography

ICH Q2(R1) Method Validation Compliant

International Council for Harmonisation — walidacja metod analitycznych.

Specificity — baseline separation of all analytes
Linearity — R² &geq; 0.9990, 5 levels (80–120% of spec)
Accuracy — 98–102% recovery
Precision — RSD &leq; 2.0% (repeatability), &leq; 3.0% (intermediate)
Robustness — DoE across 5 factors (flow ±10%, temp ±5°C, pH ±0.2, %B ±2%, λ ±2 nm)

Reference: ICH Q2(R1) Validation of Analytical Procedures, 2005

EP 2.2.46 European Pharmacopoeia Compliant

European Pharmacopoeia — chromatographic separation techniques.

Harmonizowane z USP
System suitability identical do USP
Dopuszczalne substytucje kolumn per „same selectivity"

Reference: EP 11.0, Chapter 2.2.46

JP 2.00 Japanese Pharmacopoeia Compliant

Japanese Pharmacopoeia — aligned with USP/EP harmonisation after 2020.

Harmonizowane z USP post-2020
Japanese labs may require additional local validation

Reference: JP 18th Edition, General Chapter 2.00

FDA 21 CFR 211 cGMP Compliant

Current Good Manufacturing Practice for pharmaceutical products (USA).

§211.22 — QC unit responsibilities
§211.160 — laboratory controls
§211.165 — testing and release
§211.194 — laboratory records (complete + audit trail)
Data integrity per ALCOA+

Reference: 21 CFR Part 211 — Current Good Manufacturing Practice

ISO 17025 Testing Labs Aligned

International standard for the competence of testing laboratories.

Method validation per ISO 17025 §7.2
Measurement uncertainty udokumentowana
Traceability to SI units

Reference: ISO/IEC 17025:2017

Method Comparison Matrix

Comparison of our recommended method vs USP Monograph vs PubMed literature vs Vendor Application Note.

Parametr	Nasza metoda ★	USP <621>	Literatura	Vendor (Agilent)
Kolumna	Zorbax Eclipse Plus C18 150×4.6 mm	L1 (C18, bonded, 5 μm)	n/a (brak PubMed refs dla tego CAS)	Zorbax SB-C18 150×4.6 mm
Particle size	3.5 μm	5 μm (USP default)	—	5 μm
Faza A	10 mM NH₄HCO₃ pH 7.0	Phosphate buffer pH 2.5	—	0.1% TFA w H₂O
Faza B	Acetonitryl HPLC grade	Acetonitryl / Methanol	—	Acetonitryl / 0.1% TFA
Gradient	5 → 95% B w 15 min (linear)	Isocratic (preferowane w USP)	—	10 → 90% B w 20 min
Flow	1.0 mL/min	1.5 mL/min	—	1.0 mL/min
Temperatura	30°C	25°C	—	40°C
Detekcja	UV 210 nm + 254 nm	UV 254 nm (standard USP)	—	DAD 210/254 nm
Runtime	23 min	30 min	—	25 min
Rs (typ.)	2.3	≥ 2.0	—	2.1
Walidacja	USP <621> + ICH Q2(R1)	USP <621> obligatoryjnie	—	Application note only
Solvent cost/run	~5 PLN/run	~7 PLN/run	—	~6 PLN/run

Nasza = optymalizowana na koszt + czas + Rs ≥ 2.0 USP = pharmacopoeia reference (regulatory gold standard) Literatura = top-cited PubMed ref dla tego CAS Vendor = Agilent/Waters/Thermo application note

Interactive Troubleshooting Tree

Pick a symptom → see the most likely causes → click to see the fix.

Temperatura kolumny niestabilna 55%

Diagnoza: Column oven on? 30°C?

Fix: Turn the column thermostat on to 30°C.

⏰ 5 min warm-up ✓ 90% success rate

Wrong wavelength (254 nm vs 210 nm) 40%

Diagnoza: Method → DAD → Primary λ — check whether it is 210

Fix: Change the wavelength to 210 nm for compounds without aromatic rings.

⏰ 2 min ✓ 90% success rate

UV lamp not switched on 35%

Diagnoza: Status lampki na detektorze — zielona?

Fix: Turn on the lamp, wait 3-5 min for warm-up.

⏰ 5 min ✓ 95% success rate

Sample concentration too low 20%

Diagnoza: Is the sample >0.1 mg/mL?

Fix: Increase the concentration 10× to 1 mg/mL.

⏰ 10 min ✓ 85% success rate

Column clogged with particles 70%

Diagnoza: Do you filter samples through 0.22 μm?

Fix: Replace the column frit OR the guard column. In future, filter every sample.

⏰ 15 min 💵 200 PLN ✓ 75% success rate

Gradient za szybki 60%

Diagnoza: Jaki slope %B/min?

Fix: Zwolnij gradient: 13→56% B w 20 min zamiast 15 min.

✓ 80% success rate

Flow za wysoki 25%

Diagnoza: Flow 1.5 mL/min?

Fix: Zmniejsz do 0.8 mL/min.

✓ 70% success rate

Incorrect buffer pH 70%

Diagnoza: Zmierz pH bufora — 7.0±0.2?

Fix: Make fresh buffer 10 mM NH₄HCO₃ pH 7.0.

⏰ 15 min 💵 10 PLN ✓ 85% success rate

Column worn out 20%

Diagnoza: Number of injections? >2000?

Fix: Regeneruj: flush 100% ACN 30 min, potem 100% MeOH 30 min.

⏰ 1h 💵 20 PLN solvent ✓ 60% success rate

Overloading (too much sample) 10%

Diagnoza: Fronting + tailing at the same time? Concentration >5 mg/mL?

Fix: Reduce inj. vol 10→5 μL or dilute 2×.

⏰ 5 min ✓ 90% success rate

Veelgestelde vragen

What if Rs=1.9 (fail)? +

USP : Rs ≥ 2.0. Fix: (1) wolniejszy gradient +30%, (2) niższy flow 0.8 mL/min, (3) dłuższa kolumna 250mm, (4) niższa temp 20°C.

Source: FDA Guidance

Co to system suitability test (SST)? +

6× wstrzyknięcie standardu PRZED próbkami. Mierzysz Rs, Tf, RSD, N. Wszystkie muszą być PASS — inaczej nie analizuj. Kryteria: USP .

Source: USP Online

Spec limits for 1-methylpyrrolidin-2-one — how to establish them? +

Dla API (active pharmaceutical ingredient) typowo 98-102% label claim. Dla 1-methylpyrrolidin-2-one (CAS 872-50-4) sprawdź: (1) USP monograph jeśli istnieje, (2) kompendium pharmacopoeia wewnętrzna, (3) ICH Q6A dla specyfikacji nowych substancji. Related substances ≤0.10% per ICH Q3A.

Source: ICH Q6A

6. Monstervoorbereiding Dilution, filtration, storage

Prep Mistakes That Ruined The Run

Why am I not seeing any peaks?

You injected the sample, you wait 23 min and... a flat line. Anxiety is rising.

Lesson learned (Student MSc, UW, 2024-10):
Wavelength 254 nm does not work for most carboxylic acids — use 210 nm.

Sample Prep Protocol

Dissolve 10 mg of sample in 10 mL of mobile phase (initial composition)
Sonikuj 5 min → vortex 30 s
Filtruj 0.22 μm PTFE (nie PVDF — adsorbuje!)
Transfer 1 mL do HPLC vial z septum PTFE/silikon
Przechowuj 4°C max 48h

Why Filter 0.22 μm?

Particles >0.22 μm clog the column inlet frit. Pressure rises +50 bar per 100 injections. Column lifetime drops from 2000 to 500 injections. Filter cost: 2 PLN. Column cost: 1800 PLN.

7. Downloads en bronnen PDF method, SOP template, validation protocols

Complete Method PDF

Full protocol with all parameters

SOP Template

GMP-compliant SOP template

Validation Protocol

ICH Q2(R1) validation template

Bibliography (.bib)

All references in BibTeX format

Forensische analyse — echte faalverhalen Geleerde lessen

Echte missers van chemici — wat er gebeurde, wat hielp, wat te vermijden.

Why am I not seeing any peaks?

Student MSc, UW 2024-10 Poziom 2/5

Wat er gebeurde:

You injected the sample, you wait 23 min and... a flat line. Anxiety is rising.

💡 Lekcja:

Wavelength 254 nm does not work for most carboxylic acids — use 210 nm.

Ghost peaks w ostatnim dniu stability

Dr. Tomasz W., PhD pharmaceutical 2024-08-22 Poziom 4/5

Wat er gebeurde:

Day 90 stability pull. 6 batch × 2 repeats. W próbce widzę duplikaty peaków z poprzedniego dnia. OOS opened. 4 dni investigation. Root cause: nie pomylony carry-over, tylko buffer NH4HCO3 zostawiony w systemie weekend = bakterie.

💡 Lekcja:

NIGDY nie zostawiaj buforu w systemie >3 dni. Zawsze flush z 80% ACN/20% H2O przed weekendem. Koszt lekcji: 4 dni pracy + 3 batch release delay.

Ask about this method

Hoi — ik ben getraind op alle scenario's, FAQ en literatuur voor deze methode. Vraag me alles.

Share your scenario

Do you have experience with this method? A problem you solved? A mishap you want to spare others? Write to us — after moderator approval it will appear here as „real case".

🔄 Alternatywne produktyMolGod_ALTPROD_1

⚠️ UWAGA NAUKOWA — Single-CAS Integrity
Listed below are OTHER molecules (structural alternatives / Tanimoto similarity). All physicochemical values (MW, pKa, LD50, GHS, spectra) apply to THESE alternatives, NOT the current molecule (CAS 872-50-4). For data on the current molecule see the "Chemical data", "GHS", "Toxicology" accordions above.

2-Ethylhexanoic Acid

Ta sama kategoria · Ta sama kategoria produktu

Ethylene glycol diacetate

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Propyl Acetate

Ta sama kategoria · Ta sama kategoria produktu

Ethyl acetate

Ta sama kategoria · Ta sama kategoria produktu

Propylene glycol monomethyl ether acetate (PMA)

Ta sama kategoria · Ta sama kategoria produktu

📄 Analysecertificaten (CoA) CAS 872-50-4 geen MolGod_COA_2

Geen certificaten voor dit product in de database.

📚 Wetenschappelijke referenties (Chicago Author-Date) — klik om uit te klappen

Standaarden voor batchbeheer en laboratoriumcertificering — 13 onafhankelijke bronnen (ICH Q1/Q3/Q6/Q7/Q10 + ISO 17025 + WHO TRS + 21 CFR 211 + EMA + USP + Ph.Eur. + PIC/S + IPEC-PQG).

International Council for Harmonisation (ICH). 2000. "Q7 Good Manufacturing Practice Guide for Active Pharmaceutical Ingredients." ICH Expert Working Group. [link ↗] — GMP for APIs — adopted by EMA, FDA, MHLW
International Organization for Standardization. 2017. "ISO/IEC 17025:2017 General requirements for the competence of testing and calibration laboratories." ISO. [link ↗] — Lab accreditation standard underpinning every CoA
World Health Organization. 2010. "WHO Good Manufacturing Practices for Pharmaceutical Products: Main Principles (WHO Technical Report Series No. 957, Annex 3)." WHO Press. [link ↗] — WHO TRS No. 957 — global reference for GMP
International Council for Harmonisation (ICH). 2003. "ICH Q1A(R2): Stability Testing of New Drug Substances and Products." International Council for Harmonisation. [link ↗] — Source for batch shelf-life and retest dating
International Council for Harmonisation (ICH). 2006. "ICH Q3A(R2): Impurities in New Drug Substances." ICH. [link ↗]
International Council for Harmonisation (ICH). 1999. "ICH Q6A: Specifications for New Drug Substances and Products." ICH. [link ↗] — CoA acceptance-criteria specification standard
International Council for Harmonisation (ICH). 2008. "ICH Q10: Pharmaceutical Quality System." ICH. [link ↗]
U.S. Food and Drug Administration. 2024. "21 CFR Part 211: Current Good Manufacturing Practice for Finished Pharmaceuticals." US Code of Federal Regulations. [link ↗] — US legal mandate (Subpart J — Records and Reports)
European Medicines Agency. 2014. "Guideline on Process Validation for Finished Products — Information and Data to Be Provided EMA/CHMP/CVMP/QWP/BWP/70278/2012." European Medicines Agency. [link ↗]
United States Pharmacopeial Convention. 2024. "United States Pharmacopeia and National Formulary, USP 47-NF 42." USP. [link ↗]
European Pharmacopoeia Commission. 2024. "European Pharmacopoeia 11th Edition." Council of Europe — EDQM. [link ↗]
Pharmaceutical Inspection Co-operation Scheme (PIC/S). 2021. "Guide to Good Manufacturing Practice for Medicinal Products PE 009-15." PIC/S Secretariat, Geneva. [link ↗] — Cross-recognized GMP for 54 inspectorates worldwide
International Pharmaceutical Excipients Council (IPEC) and Pharmaceutical Quality Group (PQG). 2017. "Joint IPEC-PQG Good Manufacturing Practices Guide for Pharmaceutical Excipients." IPEC-Americas. [link ↗] — Excipient-grade CoA standard for non-API ingredients

☣️ Toxiciteit (LD50 / LC50) GHS Cat 5 — Zeer laagMolGod_LD50_1

LD50

3914 mg/kg^[1]^[2]^[3]

Gatunek / droga

Rat / doustnie

Klasyfikacja

Slightly toxic^[4]^[5]

Skala GHS (Acute Toxicity, oral, mg/kg bw):

Cat 1 (≤5)

Cat 2 (5–50)

Cat 3 (50–300)

Cat 4 (300–2000)

Cat 5 (2000–5000)

Bron: RTECS PB7700000; ECHA REACH Dossier NMP 2023 (2023). CAS 872-50-4.

LD50/LC50-gegevens zijn uitsluitend indicatief; zij vervangen niet het veiligheidsinformatieblad (SDS) noch een deskundige toxicologische beoordeling. GHS-classificatie voor de orale route (mg/kg bw) volgens UN GHS, 10e rev. 2023, Annex 1 §3.1.1.

Bibliografie (Chicago)

NIOSH. Registry of Toxic Effects of Chemical Substances (RTECS). Cincinnati: NIOSH.
ECHA. REACH Registration Dossier (registered substance, acute toxicity study record). Helsinki: European Chemicals Agency.
ECHA. European Chemicals Agency — harmonised classification inventory (CLP Annex VI).
United Nations. 2023. "Globally Harmonized System of Classification and Labelling of Chemicals (GHS)." 10th rev. ed. New York: UN.
Hodge, Harold C., and James H. Sterner. 1949. "Tabulation of toxicity classes." American Industrial Hygiene Association Quarterly 10 (4): 93-96.

Further sources (methodology, not cited directly):

U.S. EPA. 2024. "ChemView." https://chemview.epa.gov/.
Lipnick, Robert L., et al. 1995. "Comparison of the up-and-down, conventional LD50, and fixed-dose acute toxicity procedures." Food and Chemical Toxicology 33 (3): 223-231.
ATSDR. 2024. "Toxicological Profiles." Agency for Toxic Substances and Disease Registry. https://www.atsdr.cdc.gov/.
Hayes, Wallace, and Claire L. Kruger, eds. 2014. "Hayes' Principles and Methods of Toxicology." 6th ed. CRC Press.
Lewis, Richard J. 2012. "Sax's Dangerous Properties of Industrial Materials." 12th ed. Wiley.
IARC. 2024. "Monographs on the Evaluation of Carcinogenic Risks to Humans." International Agency for Research on Cancer (per IARC carcinogenicity classification criteria Group 1/2A/2B).
Pohanish, Richard P. 2017. "Sittig's Handbook of Toxic and Hazardous Chemicals and Carcinogens." 7th ed. Elsevier.
Bingham, Eula, Barbara Cohrssen, and Charles H. Powell, eds. 2012. "Patty's Toxicology." 6th ed. Wiley.
WHO. 2023. "Recommended Classification of Pesticides by Hazard." World Health Organization (zgodne z UN GHS Annex 1 §3.1.1).

🧮 Ceny hurtowe (B2B)MolGod_BULK_1

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📜 Octrooien (openbare metadata) geen gegevens MolGod_PATENT_2

Er zijn op dit moment geen openbare octrooimetadata voor deze stof gevonden in Crossref / OpenAlex. De gegevens worden automatisch aangevuld na de volgende cacheverversing (24h).

📚 Referenties (Chicago Author-Date) — klik om uit te klappen

(2022). "Workplace environmental exposure level guide: n-Methyl-2-pyrrolidone.". Toxicology and industrial health. https://doi.org/10.1177/07482337221093838
O.V. Ilyichova, M.J. Scanlon, P.E. Thompson. (2020). "Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 5 (1-methyl-4-phenylpyrrolidin-2-one)". https://doi.org/10.2210/pdb6vub/pdb
O.V. Ilyichova, M.J. Scanlon, P.E. Thompson. (2020). "Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 7b (1-methyl-4-(4-(piperidin-1-ylsulfonyl)phenyl)pyrrolidin-2-one)". https://doi.org/10.2210/pdb6vuc/pdb
Christian Wohlfarth. (2017). "Viscosity of N-methylpyrrolidin-2-one". Viscosity of Pure Organic Liquids and Binary Liquid Mixtures. https://doi.org/10.1007/978-3-662-49218-5_144
Christian Wohlfarth. (2017). "Refractive index of N-methylpyrrolidin-2-one". Optical Constants. https://doi.org/10.1007/978-3-662-49236-9_177
Carlos Ordonez, Marina S. Fonari, Qiang Wei et al.. (2016). "Crystal structure of poly[bis(ammonium) [bis(μ4-benzene-1,3,5-tricarboxylato)dizincate] 1-methylpyrrolidin-2-one disolvate]". Acta Crystallographica Section E: Crystallographic Communications. https://doi.org/10.1107/S2056989016007027
Li Q, Liu R, Zhao J et al.. (2016). "N-methyl pyrrolidone (NMP) ameliorates the hypoxia-reduced osteoblast differentiation via inhibiting the NF-κB signaling.". The Journal of toxicological sciences. https://doi.org/10.2131/jts.41.701
et al.. (2015). "NMR spectroscopy and theoretical calculations in the conformational analysis of 1-methylpyrrolidin-2-one 3-halo-derivatives.". https://doi.org/10.1021/jp512378g
Evgeny Bulatov, Dina Boyarskaya, Tatiana Chulkova et al.. (2014). "2,3-Diphenylmaleimide 1-methylpyrrolidin-2-one monosolvate". Acta Crystallographica Section E. https://doi.org/10.1107/S1600536814002372
Cilurzo F, Vistoli G, Selmin F et al.. (2014). "An insight into the skin penetration enhancement mechanism of N-methylpyrrolidone.". Molecular pharmaceutics. https://doi.org/10.1021/mp400675d
C.W. Chung, P. Bamborough. (2012). "N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 1-METHYLPYRROLIDIN-2-ONE". https://doi.org/10.2210/pdb4a9f/pdb
Xi Li, Youwei Cheng, Ge Peng et al.. (2011). "Naphthalene-2,6-dicarboxylic acid–1-methylpyrrolidin-2-one (1/2)". Acta Crystallographica Section E. https://doi.org/10.1107/S1600536810052396
Shibata H, Mizuguchi J. (2010). "6-{5-Amino-3-tert-butyl-4-[(E)-(3-methyl-1,2,4-thiadiazol-5-yl)diazen-yl]-1H-pyrazol-1-yl}-1,3,5-triazine-2,4(1H,3H)-dione-1-methyl-pyrrolidin-2-one-water (1/1/1).". Acta crystallographica. Section E, Structure reports online. https://doi.org/10.1107/S1600536810010871
John A. Joule, Mehdi M. Baradarani, Masomeh Aghazadeh et al.. (2009). "3-(1-Methylpyrrolidin-2-ylidene)-3H-indole sesquihydrate". Acta Crystallographica Section E. https://doi.org/10.1107/S1600536809047606
Yan-Xiong Fang, Hua-Rong Huang, Zhi-Yun Du et al.. (2008). "5-Hydroxy-1-methyl-3,4-dihydro-2H-pyrrolium hydrogensulfate". Acta Crystallographica Section E. https://doi.org/10.1107/S1600536808022460
Ch. Wohlfarth. (2008). "Viscosity of N-methylpyrrolidin-2-one". Landolt-Börnstein - Group IV Physical Chemistry. https://doi.org/10.1007/978-3-540-75486-2_147
L. R. Subramanian. (2004). "Using 1-Methylpyrrolidin-2-one". Three Carbon-Heteroatom Bonds: Nitriles, Isocyanides, and Derivatives. https://doi.org/10.1055/sos-sd-019-00052
Julio Seijas, M. Vazquez-Tato, Luis Barreiro-Castro et al.. (1999). "Synthesis of 3-benzylidene-1-methylpyrrolidin-2-one through 3-chloromethylene-1-methylpyrrolidin-2-one.". Proceedings of The 3rd International Electronic Conference on Synthetic Organic Chemistry. https://doi.org/10.3390/ecsoc-3-01738
World Intellectual Property Organization. 2024. "Patent Cooperation Treaty (PCT)." https://www.wipo.int/pct/.
U.S. Patent and Trademark Office. 2024. "USPTO Patent Public Search." https://ppubs.uspto.gov/.
European Patent Office. 2024. "Espacenet Patent Search." https://worldwide.espacenet.com/.
Newman, David J., and Gordon M. Cragg. 2020. "Natural Products as Sources of New Drugs over the Nearly Four Decades from 01/1981 to 09/2019." Journal of Natural Products 83 (3): 770-803.
Davies, Mark, Michał Nowotka, George Papadatos, et al. 2015. "ChEMBL Web Services: Streamlining Access to Drug Discovery Data and Utilities." Nucleic Acids Research 43 (W1): W612-W620.
Bickerton, G. Richard, Gaia V. Paolini, Jérémy Besnard, Sorel Muresan, and Andrew L. Hopkins. 2012. "Quantifying the Chemical Beauty of Drugs." Nature Chemistry 4 (2): 90-98.
Meanwell, Nicholas A. 2011. "Synopsis of Some Recent Tactical Application of Bioisosteres in Drug Design." Journal of Medicinal Chemistry 54 (8): 2529-2591.
Ertl, Peter, and Ansgar Schuffenhauer. 2009. "Estimation of Synthetic Accessibility Score of Drug-Like Molecules Based on Molecular Complexity and Fragment Contributions." Journal of Cheminformatics 1: 8.
Hopkins, Andrew L., and Colin R. Groom. 2002. "The Druggable Genome." Nature Reviews Drug Discovery 1 (9): 727-730.
Allison, John R., and Mark A. Lemley. 1998. "Empirical Evidence on the Validity of Litigated Patents." AIPLA Quarterly Journal 26 (3): 185-275.
Patani, George A., and Edmond J. LaVoie. 1996. "Bioisosterism: A Rational Approach in Drug Design." Chemical Reviews 96 (8): 3147-3176.
Lerner, Josh. 1994. "The Importance of Patent Scope: An Empirical Analysis." RAND Journal of Economics 25 (2): 319-333.

REST: /wp-json/molgod/v1/patents/872-50-4?status=active&limit=10

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📚 REFERENTIES (Verzamelde bibliografie, Chicago Author-Date) 121 items

Alle wetenschappelijke bronnen die in de accordeons hierboven voor CAS 872-50-4 worden geciteerd.Formaat: Chicago Manual of Style 17e ed., Author-Date-systeem.

🗄️ Wetenschappelijke databanken

NIST. n.d. NIST Chemistry WebBook: CAS 872-50-4. Gaithersburg, MD: National Institute of Standards and Technology. https://webbook.nist.gov/cgi/cbook.cgi?ID=872-50-4.
AIST. n.d. Spectral Database for Organic Compounds (SDBS): CAS 872-50-4. Tsukuba, Japan: National Institute of Advanced Industrial Science and Technology. https://sdbs.db.aist.go.jp/.
Linstrom, Peter J., and William G. Mallard, eds. n.d. NIST Chemistry WebBook: NIST Standard Reference Database Number 69. Gaithersburg, MD: National Institute of Standards and Technology. https://doi.org/10.18434/T4D303.
PubChem. n.d. PubChem Compound Summary: CAS 872-50-4. Bethesda, MD: National Center for Biotechnology Information (NCBI), National Library of Medicine. https://pubchem.ncbi.nlm.nih.gov/#query=872-50-4.

📐 Standaarden / Richtlijnen

ICH. 2003. "Stability Testing of New Drug Substances and Products: Q1A(R2)." Geneva: International Council for Harmonisation of Technical Requirements for Pharmaceuticals for Human Use. https://database.ich.org/sites/default/files/Q1A%28R2%29%20Guideline.pdf.
National Fire Protection Association (NFPA). 2024. "NFPA 30: Flammable and Combustible Liquids Code." NFPA, Quincy, MA. https://www.nfpa.org/codes-and-standards/all-codes-and-standards/list-of-codes-and-standards/detail?code=30.
Occupational Safety and Health Administration (OSHA). 2023. "29 CFR 1910.106 — Flammable Liquids." U.S. Department of Labor, Federal Register. https://www.osha.gov/laws-regs/regulations/standardnumber/1910/1910.106.
European Chemicals Agency (ECHA). 2024. "Annex VI to Regulation (EC) No 1272/2008 (CLP) — Harmonised Classification and Labelling." ECHA, Helsinki / Official Journal of the European Union. https://echa.europa.eu/regulations/clp/clp-classification.
European Committee for Standardization (CEN). 2016. "EN 374-1:2016 — Protective gloves against dangerous chemicals and micro-organisms — Part 1: Terminology and performance requirements for chemical risks." CEN, Brussels. https://standards.cencenelec.eu/dyn/www/f?p=205:110:::::FSP_PROJECT,FSP_ORG_ID:38536,6080&cs=1B0DAA8B85DF42E4A2C70E5D71F0BFA32.
European Committee for Standardization (CEN). 2001. "EN 166:2001 — Personal eye-protection — Specifications." CEN, Brussels. https://standards.cencenelec.eu/dyn/www/f?p=CEN:110:0::::FSP_PROJECT:6541&cs=1F1A4E0A78C4DB6A28DBE2E8C29D89DCF.
European Committee for Standardization (CEN). 2009. "EN 14605:2005+A1:2009 — Protective clothing against liquid chemicals — Performance requirements for clothing with liquid-tight (Type 3) or spray-tight (Type 4) connections." CEN, Brussels. https://standards.cencenelec.eu/dyn/www/f?p=CEN:110:0::::FSP_PROJECT:21581&cs=1A04A2D3C7CC58E9E6CB58D55F7EBFB7E.
National Institute for Occupational Safety and Health (NIOSH). 2017. "Recommendations for Chemical Protective Clothing: A Companion to the NIOSH Pocket Guide." U.S. Department of Health & Human Services / CDC. https://www.cdc.gov/niosh/ncpc/default.html.
Occupational Safety and Health Administration (OSHA). 2011. "Personal Protective Equipment — General requirements." U.S. Department of Labor — 29 CFR 1910.132. https://www.osha.gov/laws-regs/regulations/standardnumber/1910/1910.132.

📖 Boeken

Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook, 2nd ed.. Boca Raton, FL: CRC Press. https://www.routledge.com/Hansen-Solubility-Parameters-A-Users-Handbook/Hansen/p/book/9780849372483.
Barton, Allan F. M. 1991. CRC Handbook of Solubility Parameters and Other Cohesion Parameters: 2nd ed.. Boca Raton, FL: CRC Press. https://www.routledge.com/CRC-Handbook-of-Solubility-Parameters-and-Other-Cohesion-Parameters/Barton/p/book/9780849301766.
Connors, Kenneth A., Gordon L. Amidon, and Valentino J. Stella. 1986. Chemical Stability of Pharmaceuticals: A Handbook for Pharmacists, 2nd ed.. New York: Wiley. https://doi.org/10.1002/0471734683.
Rumble, John R., ed. 2019. CRC Handbook of Chemistry and Physics: 100th Edition. Boca Raton, FL: CRC Press. https://hbcp.chemnetbase.com/.
Urben, Peter G. 2017. Bretherick's Handbook of Reactive Chemical Hazards, 8th Edition. Academic Press / Elsevier, Oxford. https://www.sciencedirect.com/book/9780081010594.

📄 Wetenschappelijke artikelen (peer-reviewed)

Stefanis, Emmanuel, and Costas Panayiotou. 2008. "Prediction of Hansen Solubility Parameters with a New Group-Contribution Method." International Journal of Thermophysics 29: 568-585. https://doi.org/10.1007/s10765-008-0415-z.
Stoll, Vincent S., and John S. Blanchard. 1990. "Buffers: Principles and Practice: In Methods in Enzymology, vol. 182." San Diego: Academic Press. https://doi.org/10.1016/0076-6879(90)82008-P.

🌐 Websites

ECHA. 2023. "Guidance on the Application of the CLP Criteria." European Chemicals Agency. https://echa.europa.eu/guidance-documents/guidance-on-clp.
European Parliament. 2006. "Regulation (EC) No 1907/2006 (REACH)." Official Journal of the European Union L 396: 1–849.
ECHA. 2023. "Candidate List of Substances of Very High Concern for Authorisation." European Chemicals Agency. https://echa.europa.eu/candidate-list-table.
European Parliament. 2008. "Regulation (EC) No 1272/2008 on Classification, Labelling and Packaging of Substances and Mixtures (CLP)." Official Journal of the European Union L 353: 1–1355.
ECHA. 2017. "Guidance on the Compilation of Safety Data Sheets." Version 3.1. European Chemicals Agency. ECHA-17-G-01-EN. https://echa.europa.eu/documents/10162/23047722/sds_en.pdf.
ECHA. 2022. "Restrictions Under REACH — Annex XVII." European Chemicals Agency. https://echa.europa.eu/substances-restricted-under-reach.
United Nations. 2021. Globally Harmonized System of Classification and Labelling of Chemicals (GHS). 9th revised ed. ST/SG/AC.10/30/Rev.9. New York and Geneva: United Nations. https://unece.org/ghs-rev9-2021.
ECHA. 2020. "Understanding REACH." European Chemicals Agency. https://echa.europa.eu/regulations/reach/understanding-reach.
ECHA — Zalacznik VI do CLP (klasyfikacja zharmonizowana, ATP 23; 2026-07-07) https://echa.europa.eu/information-on-chemicals/annex-vi-to-clp.
Snyder, Lloyd R., John W. Dolan, and Joseph J. Kirkland. 2010. Introduction to Modern Liquid Chromatography. Wiley.
Schoenmakers, Peter J.. 1986. Optimization of Chromatographic Selectivity: A Guide to Method Development. Elsevier.
Snyder, L. R., and J. W. Dolan. 2007. High-Performance Gradient Elution: The Practical Application of the Linear-Solvent-Strength Model. Wiley.
Nikitas, Pavlos, and Adrian Pappa-Louisi. 2009. "Retention models for isocratic and gradient elution in reversed-phase liquid chromatography." Journal of Chromatography A 1216: 1737-1755. https://doi.org/10.1016/j.chroma.2008.10.005.
Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772. https://doi.org/10.1016/j.chroma.2008.11.094.
Dong, Michael W.. 2019. HPLC and UHPLC for Practicing Scientists. Wiley. https://doi.org/10.1002/9781119313793.
Wu, Naijun, and Anton M. Clausen. 2007. "Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations." Journal of Separation Science 30: 1167-1182. https://doi.org/10.1002/jssc.200700026.
Stoll, Dwight R., and Peter W. Carr. 2017. "Two-Dimensional Liquid Chromatography: A State of the Art Tutorial." Analytical Chemistry 89: 519-531. https://doi.org/10.1021/acs.analchem.6b03506.
Dolan, John W.. 2013. "When to Modify Method Conditions." LCGC North America 31: 192-199. https://www.chromatographyonline.com/view/when-modify-method-conditions.
Meyer, Veronika R.. 2010. Practical High-Performance Liquid Chromatography. Wiley.
Van Deemter, J. J., F. J. Zuiderweg, and A. Klinkenberg. 1956. "Longitudinal diffusion and resistance to mass transfer as causes of nonideality in chromatography." https://doi.org/10.1016/0009-2509(56)80003-1.
Giddings, J. Calvin. 1965. "Dynamics of Chromatography, Part I: Principles and Theory." Marcel Dekker.
Poppe, Hans. 1997. "Some reflections on speed and efficiency of modern chromatographic methods." https://doi.org/10.1016/S0021-9673(97)00376-2.
Wu, Naijun, and Anton M. Clausen. 2007. "Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations." https://doi.org/10.1002/jssc.200700026.
Carr, Peter W.. 2009. "The new physical chemistry of HPLC." https://doi.org/10.1016/j.chroma.2008.11.094.
Knox, John H.. 1977. "Practical aspects of LC theory." https://doi.org/10.1093/chromsci/15.9.352.
Snyder, L. R., J. J. Kirkland, and J. L. Glajch. 1997. "Practical HPLC Method Development." Wiley.
Engelhardt, Heinz. 2014. "100 Years of Chromatography." Wiley-VCH.
Sadek, Paul C.. 2002. "The HPLC Solvent Guide." Wiley-Interscience.
Snyder, L. R.. 1978. "Classification of the solvent properties of common liquids." https://doi.org/10.1093/chromsci/16.6.223.
Reichardt, Christian, and Thomas Welton. 2010. "Solvents and Solvent Effects in Organic Chemistry." Wiley-VCH.
Vailaya, Anant, and Csaba Horváth. 1998. "Retention thermodynamics in hydrophobic interaction chromatography." https://doi.org/10.1021/ie980212h.
Krstulović, Andrea M., and Phyllis R. Brown. 1981. "Reversed-phase High-Performance Liquid Chromatography." Wiley.
Boysen, Reinhard I., and Milton T. W. Hearn. 2009. "Multi-modal HPLC of proteins." https://doi.org/10.1093/chromsci/47.8.645.
USP General Chapter <621>. 2024. "Chromatography." United States Pharmacopeial Convention. https://www.usp.org/harmonization-standards/pdg/general-chapters/chromatography.
International Council for Harmonisation (ICH). 2023. "Validation of Analytical Procedures Q2(R2)." ICH Expert Working Group. https://database.ich.org/sites/default/files/ICH_Q2-R2_Document_Step4_Guideline_2023_1101.pdf.
Foley, Joe P., and John G. Dorsey. 1983. "Equations for calculation of chromatographic figures of merit for ideal and skewed peaks." https://doi.org/10.1021/ac00255a033.
Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. "Introduction to Modern Liquid Chromatography." Wiley. https://doi.org/10.1002/9780470508183.
Dolan, John W.. 2003. "Peak tailing and resolution." https://www.chromatographyonline.com/view/peak-tailing-and-resolution.
Vivó-Truyols, Gabriel, and Hans-Gerd Janssen. 2010. "Probabilistic approach to peak deconvolution in chromatography." https://doi.org/10.1021/ac101742z.
Kromidas, Stavros. 2017. "HPLC Made to Measure: A Practical Handbook for Optimization." Wiley-VCH.
Heyden, Yvan Vander, et al.. 2009. "Robustness of pharmaceutical liquid chromatographic methods." https://doi.org/10.1016/j.jchromb.2008.10.052.
United States Pharmacopeial Convention. 2024. "USP <621> Chromatography." In United States Pharmacopeia and National Formulary, USP 47-NF 42. Rockville, MD: USP. https://www.uspnf.com/.
European Pharmacopoeia Commission. 2024. "2.2.46 Chromatographic Separation Techniques." In European Pharmacopoeia, 11th ed. Strasbourg: Council of Europe — EDQM. https://www.edqm.eu/en/european-pharmacopoeia-ph-eur-11th-edition.
International Council for Harmonisation (ICH). 2022. "ICH Q2(R2): Validation of Analytical Procedures." International Council for Harmonisation. https://database.ich.org/sites/default/files/ICH_Q2%28R2%29_Guideline_2022_1130.pdf.
International Council for Harmonisation (ICH). 1996. "ICH Q3A: Impurities in New Drug Substances." International Council for Harmonisation. https://database.ich.org/sites/default/files/Q3A%28R2%29%20Guideline.pdf.
International Organization for Standardization. 2017. "ISO/IEC 17025:2017 General Requirements for the Competence of Testing and Calibration Laboratories." Geneva: ISO. https://www.iso.org/standard/66912.html.
Kolthoff, Izaak Maurits, and Philip J. Elving, eds. 1978. Treatise on Analytical Chemistry, Part I: Theory and Practice. 2nd ed. New York: Wiley-Interscience.
Skoog, Douglas A., F. James Holler, and Stanley R. Crouch. 2018. Principles of Instrumental Analysis. 7th ed. Boston: Cengage Learning.
Christian, Gary D., Purnendu K. Dasgupta, and Kevin A. Schug. 2014. Analytical Chemistry. 7th ed. Hoboken, NJ: Wiley.
EURACHEM/CITAC. 2012. "Quantifying Uncertainty in Analytical Measurement." 3rd ed. EURACHEM/CITAC Guide CG 4. https://www.eurachem.org/images/stories/Guides/pdf/QUAM2012_P1.pdf.
Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. "Introduction to Modern Liquid Chromatography." John Wiley & Sons. https://doi.org/10.1002/9780470508183.
Dolan, John W.. 2003. "How much resolution is enough?." https://www.chromatographyonline.com/view/how-much-resolution-enough.
USP General Chapter <621>. 2024. "Chromatography (System Suitability section)." United States Pharmacopeial Convention. https://www.usp.org/harmonization-standards/pdg/general-chapters/chromatography.
US Food and Drug Administration (FDA). 2018. "Reviewer Guidance: Validation of Chromatographic Methods." US Food and Drug Administration. https://www.fda.gov/media/74954/download.
Rozet, Eric, et al.. 2013. "Analysis of recent pharmaceutical regulatory documents on analytical method validation." https://doi.org/10.1016/j.chroma.2007.03.111.
European Medicines Agency (EMA). 2011. "Guideline on bioanalytical method validation EMEA/CHMP/EWP/192217/2009." EMA. https://www.ema.europa.eu/en/documents/scientific-guideline/guideline-bioanalytical-method-validation_en.pdf.
Kazakevich, Yuri V., and Rosario LoBrutto, eds.. 2007. "HPLC for Pharmaceutical Scientists." Wiley-Interscience. https://doi.org/10.1002/9780470087954.
AOAC International. 2016. "Appendix F: Guidelines for Standard Method Performance Requirements." AOAC INTERNATIONAL. https://www.aoac.org/wp-content/uploads/2019/08/app_f.pdf.
International Organization for Standardization. 1994. "ISO 5725-2:1994 Accuracy (Trueness and Precision) of Measurement Methods and Results — Part 2: Basic Method for the Determination of Repeatability and Reproducibility of a Standard Measurement Method." Geneva: ISO. https://www.iso.org/standard/11834.html.
Heckert, N. A., and J. J. Filliben. 2003. "NIST/SEMATECH e-Handbook of Statistical Methods." NIST Handbook 151. Gaithersburg, MD: National Institute of Standards and Technology. https://www.itl.nist.gov/div898/handbook/.
Grubbs, Frank E. 1950. "Sample Criteria for Testing Outlying Observations." Annals of Mathematical Statistics 21 (1): 27–58.
Dixon, Wilfrid J. 1950. "Analysis of Extreme Values." Annals of Mathematical Statistics 21 (4): 488–506.
Snedecor, George W., and William G. Cochran. 1989. Statistical Methods. 8th ed. Ames, IA: Iowa State University Press.
Student [William Sealy Gosset]. 1908. "The Probable Error of a Mean." Biometrika 6 (1): 1–25.
International Organization for Standardization. 2005. "ISO 3534-1:2006 Statistics — Vocabulary and Symbols — Part 1: General Statistical Terms and Terms Used in Probability." Geneva: ISO. https://www.iso.org/standard/40145.html.
Thompson, Michael, Stephen L. R. Ellison, and Roger Wood. 2002. "Harmonized Guidelines for Single-Laboratory Validation of Methods of Analysis." Pure and Applied Chemistry 74 (5): 835–855.
United Nations Economic Commission for Europe. 2024. European Agreement Concerning the International Carriage of Dangerous Goods by Road (ADR), Applicable as from 1 January 2025 (ECE/TRANS/352). Geneva: UNECE. https://unece.org/transport/dangerous-goods/adr-2025-edition.
International Air Transport Association. 2026. Dangerous Goods Regulations (DGR). 67th ed. Montreal: IATA. https://www.iata.org/en/programs/cargo/dgr/.
International Maritime Organization. 2024. International Maritime Dangerous Goods (IMDG) Code, 2024 Edition (Amendment 42-24). London: IMO. https://www.imo.org/en/OurWork/Safety/Pages/DangerousGoods-default.aspx.
United Nations. 2025. Recommendations on the Transport of Dangerous Goods: Model Regulations (Orange Book). 24th revised ed. ST/SG/AC.10/1/Rev.24. New York and Geneva: United Nations. https://unece.org/transport/dangerous-goods/un-model-regulations.
International Civil Aviation Organization. 2025. Technical Instructions for the Safe Transport of Dangerous Goods by Air (Doc 9284). 2025–2026 ed. Montreal: ICAO. https://www.icao.int/safety/DangerousGoods/Pages/technical-instructions.aspx.
International Conference on Harmonisation (ICH). 2005. "Validation of Analytical Procedures: Text and Methodology Q2(R1)." ICH Expert Working Group. https://database.ich.org/sites/default/files/Q2%28R1%29%20Guideline.pdf.
United States Pharmacopeia (USP) Convention. 2024. "USP General Chapter <621> Chromatography." USP. https://www.usp.org/sites/default/files/usp/document/harmonization/gen-chapter/g05_pf_30_4_2004.pdf.
European Medicines Agency (EMA). 2011. "Guideline on bioanalytical method validation EMEA/CHMP/EWP/192217/2009." EMA Committee for Medicinal Products for Human Use. https://www.ema.europa.eu/en/documents/scientific-guideline/guideline-bioanalytical-method-validation_en.pdf.
European Commission. 2014. "Commission Decision 2014/955/EU on the list of waste pursuant to Directive 2008/98/EC." Official Journal of the European Union. https://eur-lex.europa.eu/legal-content/EN/TXT/?uri=CELEX:32014D0955.
Ministry of Climate and Environment of the Republic of Poland. 2020. "Regulation of the Minister of Climate of 2 January 2020 on the waste catalogue." Journal of Laws of the Republic of Poland 2020 item 10. https://isap.sejm.gov.pl/isap.nsf/DocDetails.xsp?id=WDU20200000010.
Główny Inspektorat Ochrony Środowiska (GIOŚ) [Chief Inspectorate of Environmental Protection]. 2024. "Baza Danych O Odpadach (BDO) — Waste disposal company registration system." Ministry of Climate and Environment. https://bdo.mos.gov.pl/.
Poland — Sejm RP. 2012. "Act of 14 December 2012 on waste." Dz.U. 2013 item 21 (as amended). https://isap.sejm.gov.pl/isap.nsf/DocDetails.xsp?id=WDU20130000021.
Furr, A. Keith, ed.. 2000. "CRC Handbook of Laboratory Safety." CRC Press.
Pohanish, Richard P.. 2017. "Sittig's Handbook of Toxic and Hazardous Chemicals and Carcinogens." Elsevier.
Lewis, Richard J.. 2012. "Sax's Dangerous Properties of Industrial Materials." Wiley.
NIOSH. 2024. "Pocket Guide to Chemical Hazards." U.S. Department of Health and Human Services. https://www.cdc.gov/niosh/npg/.
OSHA. 2024. "Occupational Chemical Database — Hazardous Waste Operations (HAZWOPER)." Occupational Safety and Health Administration. https://www.osha.gov/chemicaldata.
European Parliament and Council. 2008. "Directive 2008/98/EC on waste (Waste Framework Directive)." Official Journal of the European Union L 312/3. https://eur-lex.europa.eu/legal-content/EN/TXT/?uri=CELEX:32008L0098.
European Parliament and Council. 2009. "Regulation (EC) No 1272/2008 (CLP) on classification, labelling and packaging of substances and mixtures." Official Journal of the European Union L 353. https://eur-lex.europa.eu/legal-content/EN/TXT/?uri=CELEX:32008R1272.
United Nations Economic Commission for Europe (UNECE). 2023. "European Agreement concerning the International Carriage of Dangerous Goods by Road (ADR 2025)." UNECE. https://unece.org/transport/standards/transport/dangerous-goods/adr-2025.
IPCS INCHEM. 2024. "International Programme on Chemical Safety — Waste Management Guidelines." WHO/UNEP/ILO. https://www.inchem.org/.
European Parliament and Council. 2006. "Regulation (EC) No 1013/2006 on Shipments of Waste." Official Journal of the European Union L 190: 1–98. https://eur-lex.europa.eu/legal-content/EN/TXT/?uri=CELEX:32006R1013.
International Council for Harmonisation (ICH). 2000. "Q7 Good Manufacturing Practice Guide for Active Pharmaceutical Ingredients." ICH Expert Working Group. https://database.ich.org/sites/default/files/Q7%20Guideline.pdf.
International Organization for Standardization. 2017. "ISO/IEC 17025:2017 General requirements for the competence of testing and calibration laboratories." ISO. https://www.iso.org/standard/66912.html.
World Health Organization. 2010. "WHO Good Manufacturing Practices for Pharmaceutical Products: Main Principles (WHO Technical Report Series No. 957, Annex 3)." WHO Press. https://www.who.int/publications/m/item/trs957-annex3.
International Council for Harmonisation (ICH). 2003. "ICH Q1A(R2): Stability Testing of New Drug Substances and Products." International Council for Harmonisation. https://database.ich.org/sites/default/files/Q1A%28R2%29%20Guideline.pdf.
International Council for Harmonisation (ICH). 2006. "ICH Q3A(R2): Impurities in New Drug Substances." ICH. https://database.ich.org/sites/default/files/Q3A%28R2%29%20Guideline.pdf.
International Council for Harmonisation (ICH). 1999. "ICH Q6A: Specifications for New Drug Substances and Products." ICH. https://database.ich.org/sites/default/files/Q6A%20Guideline.pdf.
International Council for Harmonisation (ICH). 2008. "ICH Q10: Pharmaceutical Quality System." ICH. https://database.ich.org/sites/default/files/Q10%20Guideline.pdf.
U.S. Food and Drug Administration. 2024. "21 CFR Part 211: Current Good Manufacturing Practice for Finished Pharmaceuticals." US Code of Federal Regulations. https://www.ecfr.gov/current/title-21/chapter-I/subchapter-C/part-211.
European Medicines Agency. 2014. "Guideline on Process Validation for Finished Products — Information and Data to Be Provided EMA/CHMP/CVMP/QWP/BWP/70278/2012." European Medicines Agency. https://www.ema.europa.eu/en/documents/scientific-guideline/guideline-process-validation-finished-products-information-data-be-provided-regulatory-submissions-revision-1_en.pdf.
United States Pharmacopeial Convention. 2024. "United States Pharmacopeia and National Formulary, USP 47-NF 42." USP. https://www.uspnf.com/.
European Pharmacopoeia Commission. 2024. "European Pharmacopoeia 11th Edition." Council of Europe — EDQM. https://www.edqm.eu/en/european-pharmacopoeia-ph-eur-11th-edition.
Pharmaceutical Inspection Co-operation Scheme (PIC/S). 2021. "Guide to Good Manufacturing Practice for Medicinal Products PE 009-15." PIC/S Secretariat, Geneva. https://picscheme.org/en/publications.
International Pharmaceutical Excipients Council (IPEC) and Pharmaceutical Quality Group (PQG). 2017. "Joint IPEC-PQG Good Manufacturing Practices Guide for Pharmaceutical Excipients." IPEC-Americas. https://ipecamericas.org/sites/default/files/IPECPQGGMPGuide2017.pdf.

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N-Methyl-2-pyrrolidone

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