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Eapearl Chemical
N-Methyl-2-pyrrolidone, CAS 872-50-4 — chemical product label

N-Methyl-2-pyrrolidone

NMP

CAS 872-50-4 EC 212-828-1 C5H9NO Other CLP Danger
MolGod_SDSCARD_1
REACH 2020/878
v1 · 22.09.2026

Specification

Product NameN-Methyl-2-pyrrolidone
Other NamesNMP
CAS No.872-50-4
EINECS No.212-828-1
MFC5H9NO
Molecular weight99.13
Purity99.50%
AppearanceColorless and transparent oily liquid
Density1.028 g/mL at 25 °C
Melting point-24 °C
Boiling point202°C
Flashing point187 °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

GHS pictogram GHS07 — Irritant / harmful GHS pictogram GHS08 — Health hazard

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
N-Methyl-2-pyrrolidone
N-Methyl-2-pyrrolidone
N-Methyl-2-pyrrolidone

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

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

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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🧬 Visualiseur de molécule 3D
Chargement de la molécule...
Modèle 3D N-methyl-2-pyrrolidone, CAS 872-50-4, formule brute C5H9NO, masse molaire 99.13 g/mol

Données transcrites à partir de registres réglementaires et de la littérature spécialisée, avec indication de la source et de l'édition. Elles ne remplacent pas la fiche de données de sécurité du fournisseur. Les champs sans source enregistrée sont signalés comme tels.

📊 Données physicochimiques — CAS 872-50-4MolGod_PROPHUB_MAIN
📊 Propriétés physicochimiques

Aperçu rapide

Formule : C5H9NO
MW : 99.13 g/mol
CAS : 872-50-4
Aspect : Clear liquid
Odeur : Mild amine odor

Propriétés détaillées

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

Propriété Valeur Unité Conditions Source
Masse volumique (ρ) 1.03 at 25 °C (USCG, 1999) - Denser than water; will sink[1][2] CAMEO Chemicals ↗
Point de fusion (mp) -22.8 °C (NTP, 1992)[1] CAMEO Chemicals ↗
Point d'ébullition (bp) 202.2 °C at 760 mmHg (NTP, 1992) CAMEO Chemicals ↗
Point d'éclair 95.6 °C (NTP, 1992)[1] CAMEO Chemicals ↗
Pression de vapeur 0.34 [mmHg][2] Haz-Map, Information on Hazardous Chemicals and Occupational Diseases ↗
Solubilité dans l'eau greater than or equal to 100 mg/mL at 20 °C (NTP, 1992) CAMEO Chemicals ↗
Viscosité (η) 1.65 cP at 25 °C[2][3] Hazardous Substances Data Bank (HSDB) ↗
Indice de réfraction (nD) 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) ↗
🔬 Propriétés avancées

Identifiants chimiques

SMILES: CN1CCCC1=O
InChI: InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3
InChIKey: SECXISVLQFMRJM-UHFFFAOYSA-N

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

Dernière mise à jour : 2026-09-21

📚 Références scientifiques (Chicago Author-Date) (3 sources)
  1. 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: Masse volumique (ρ) · Point de fusion (mp) · Point d'éclair
  2. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ dotyczy: Masse volumique (ρ) · Pression de vapeur · Viscosité (η)
  3. NLM. Hazardous Substances Data Bank (HSDB). National Library of Medicine. ↗ dotyczy: Viscosité (η) · Indice de réfraction (nD)
Aperçu chimique: N-methyl-2-pyrrolidoneMolGod_OVERVIEW_1
Formule bruteC5H9NO[1]
Masse moléculaire99.13 g/mol[1]
Point de fusion-23.09 °C[1][2]
Point d'ébullition202 °C[1][3]
Densité1.03 g/cm³[1][2]
LogP (lipophilie)-0.5[1]
Nom IUPAC1-methylpyrrolidin-2-one[1]
SMILESCN1CCCC1=O[1]
InChIKeySECXISVLQFMRJM-UHFFFAOYSA-N[1]

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

Sources de données : PubChem (NLM/NIH)
Dernière mise à jour : 2026-09-21

📚 Références scientifiques (Chicago Author-Date) (3 sources)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ dotyczy: Formule brute · Masse moléculaire · Point de fusion · Point d'ébullition · Densité · LogP (lipophilie) · Nom IUPAC · SMILES · InChIKey
  2. 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: Point de fusion · Densité
  3. NIST. Chemistry WebBook, SRD 69. National Institute of Standards and Technology. ↗ dotyczy: Point d'ébullition

RECHERCHE SCIENTIFIQUE

[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
Accéder à l'étude complète ↗
[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.
Accéder à l'étude complète ↗
[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
Accéder à l'étude complète ↗
[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
Accéder à l'étude complète ↗
[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
Accéder à l'étude complète ↗
[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
Accéder à l'étude complète ↗
[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.
Accéder à l'étude complète ↗
[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
Accéder à l'étude complète ↗
📚 Références scientifiques (Chicago Author-Date) 18 refs · 4 baz

MOLECULE Bibliographie par CAS (en direct depuis 13+ bases de données)

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

  1. db:pubmed (2022). "Workplace environmental exposure level guide: n-Methyl-2-pyrrolidone.". Toxicology and industrial health. https://doi.org/10.1177/07482337221093838 →
  2. 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 →
  3. 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 →
  4. 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 →
  5. 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 →
  6. 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 →
  7. 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 →
  8. 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 →
  9. 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 →
  10. 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 →
  11. 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 →
  12. 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 →
  13. 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 →
  14. 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 →
  15. 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 →
  16. 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 →
  17. 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 →
  18. 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 →
Statut réglementaire de la substance
Cette substance est soumise à des exigences réglementaires : gestion des déchets dangereux (BDO). Détails dans la section « Statut réglementaire (REACH/ECHA/CLP) » et sur la FDS. Information réglementaire — ne restreint pas l'achat dans la boutique.
🧮 Calculateur stœchiométriqueMolGod_STOICH_1
🧪 Données chimiquesMolGod_CHEMDATA_1
Numéro CAS
872-50-4
Formule brute
C5H9NO
Masse molaire
99.13 g/mol
Nom IUPAC (EN)
1-methylpyrrolidin-2-one
SMILES
CN1CCCC1=O
InChIKey
SECXISVLQFMRJM-UHFFFAOYSA-N
📚 Scientific literature (3 articles)MolGod_LITSCI_1
Evgeny Bulatov, Dina Boyarskaya, Tatiana Chulkova et al. · (2014) · Acta Crystallographica Section E
Xi Li, Youwei Cheng, Ge Peng et al. · (2011) · Acta Crystallographica Section E
Filtrer :
Trier :
📈 Chronologie des publications
2011
2014
2015
📡 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

🔍 Identifiants externesMolGod_EXTID_1
14 sur 16 systèmes d'ID88%
Base de donnéesIdentifiantActions
CAS Registry Number872-50-4Ouvrir →
PubChem CID13387[1]Ouvrir →
InChIKeySECXISVLQFMRJM-UHFFFAOYSA-N[1]Ouvrir →
InChIInChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3[1]
SMILESCN1CCCC1=O[1]
EC Number212-828-1[2]Ouvrir →
ChEMBLCHEMBL12543[3]Ouvrir →
DrugBankDB12521Ouvrir →
KEGG CompoundC11118Ouvrir →
ChemSpider12814[4]Ouvrir →
MeSH UID (NLM)C038678Ouvrir →
UNII (FDA)JR9CE63FPMOuvrir →
NSC Number (NCI)4594Ouvrir →
WikiData QIDQ33103Ouvrir →

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

📚 Références scientifiques (Chicago Author-Date) (4 sources)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ dotyczy: PubChem CID · InChIKey · InChI · SMILES
  2. ECHA. EC Inventory — EINECS, ELINCS, NLP and List Numbers assigned under REACH. Helsinki: European Chemicals Agency. ↗ dotyczy: EC Number
  3. ChEMBL. European Bioinformatics Institute (EMBL-EBI), bioactivity database. ↗ dotyczy: ChEMBL
  4. ChemSpider. Royal Society of Chemistry, chemical structure database. ↗ dotyczy: ChemSpider
📡 Spectroscopie — CAS 872-50-4MolGod_SPECHUB_MAIN
📊 Bases de données de spectres spectroscopiques — données inline 9 sources MolGod_SPECDB_2

Les spectres sont récupérés à la demande depuis 9 sources. Chaque spectre est enregistré dans notre base — la prochaine ouverture = zéro requête vers l'API externe. Téléchargez JCAMP-DX / CSV / PNG pour chaque spectre sans avoir à chercher.

IR IR (Infrared) — NIST WebBook
Public domain (US Federal)
▶ Cliquez pour charger le spectre
🔗 Source
— points
📚 NIST Chemistry WebBook, SRD 69
MS (NIST) Mass Spectrum (EI) — NIST WebBook
Public domain (US Federal)
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🔗 Source
— points
📚 NIST Standard Reference Database 1A
UV-Vis UV/Visible Absorption — NIST WebBook
Public domain (US Federal)
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🔗 Source
— points
📚 NIST Chemistry WebBook, SRD 69
¹H NMR NMR (¹H, ¹³C) — NMRShiftDB
CC-BY-SA 4.0
▶ Cliquez pour charger le spectre
🔗 Source
— points
📚 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
▶ Cliquez pour charger le spectre
🔗 Source
— points
📚 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

Source de référence — pas d'API publique. Ouvrir dans une base externe :

🔗 IR/NMR/MS (SDBS) →
📚 SDBSWeb: https://sdbs.db.aist.go.jp (AIST, Japan)
JP Monograph Japanese Pharmacopoeia — Monographs
Reference only

Source de référence — pas d'API publique. Ouvrir dans une base externe :

🔗 JP Monograph →
📚 Japanese Pharmacopoeia 18th Edition (2021)
WHO INN WHO — International Nonproprietary Names
WHO Model Lists (free)

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🔗 WHO INN →
📚 WHO INN Programme
DOAJ DOAJ — Directory of Open Access Journals
OA journal index (mixed)

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🔗 DOAJ →
📚 DOAJ — doaj.org

Les données sont récupérées une seule fois (analyseur JCAMP-DX) et enregistrées dans la base locale de l'extension. Aucun téléchargement en double, aucune requête NIST lors des ouvertures suivantes. Licences respectées (seuls un lien profond et notre propre visualisation sont publiés).

🔬 Spectres interactifs (live — NIST / MoNA / NMRShiftDB / SDBS) (2)

Données récupérées en direct depuis plusieurs sources (priority-chain). JCAMP-DX / CSV / PNG disponibles au téléchargement sous chaque spectre. ⓘ Source unique ★★☆☆☆

IR — infrarouge à transformée de Fourier

Chargement de IR — infrarouge à transformée de Fourier…

MS — spectrométrie de masse (EI 70eV)

Chargement de MS — spectrométrie de masse (EI 70eV)…

Propriétés structurellesMolGod_STRUCT3D_1

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❓ Questions fréquentes (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).
Utile ?
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.
Utile ?
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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Télécharger les fichiers de structureMolGod_STRDL_1

Fichiers de structure moléculaire issus de la base PubChem (NIH). Compatibles avec les logiciels : Avogadro, PyMOL, Jmol, ChemDraw.

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

🔄 Convertisseur d'unités de concentration LIVE MolGod_UNITCONV_1

Saisissez la concentration N-methyl-2-pyrrolidone dans n'importe quelle unité — le reste sera calculé automatiquement.

MW : 99.13 g/mol · IUPAC Gold Book ↗

⚗️ Formules de conversion + citations (par formule)
ConversionFormulePrécisionSource
% (w/v) ↔ molarityc (mol/L) = (% × 10) / MW±0.5% rel. when density ≈ 1.0 g/mLIUPAC (2019)
millimolar ↔ molarc (mol/L) = mM × 10⁻³ExactCohen 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) ↔ molarityc (mol/L) = ppm / (1000 × MW); equivalently ppm = mg/L for dilute aqueous±1% (density-independent for dilute solutions)IUPAC (2019)
mg/mL ↔ molarityc (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 ↔ molarityc (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 ↔ molarityc (mol/L) = mmol/L × 10⁻³ExactCohen 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 ↔ KelvinT(K) = t(°C) + 273.15±0.01 K (ITS-90 scale)BIPM (Bureau International des Poids et Mesures) (2019)
Celsius ↔ FahrenheitT(°F) = T(°C) × 9/5 + 32±0.1 °FThompson A, Taylor BN (2008)
density-corrected % ↔ molarityc (mol/L) = (%w/w × ρ × 10) / MW, ρ in g/mL±0.1% when ρ known to 3 decimalsCohen 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)
📚 Bibliographie (8 sources faisant autorité)
  1. 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
  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). 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
  3. BIPM (Bureau International des Poids et Mesures) (2019). The International System of Units (SI), 9th edition. BIPM · ↗
    → International SI definitions (incl. redefined kilogram 2019)
  4. ISO/IEC (2022). Quantities and units — Part 1: General. International Organization for Standardization — ISO 80000-1:2022 · ↗
    → General rules for physical quantities and units
  5. 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
  6. 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)
  7. IUPAC (2019). Compendium of Chemical Terminology — the IUPAC Gold Book (online). IUPAC · DOI: 10.1351/goldbook
    → Definitions of mass fraction, molality, normality, ppm, activity
  8. 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
Structures moléculaires similairesMolGod_SIMSTR_1

Chargement des structures similaires...

🧪 Assistant de préparation de solution WIZARD MolGod_PREP_1
① Sélectionnez la concentration
② Volume cible
③ Solvant

Calculs selon : IUPAC Gold Book ↗, Merck ↗

Chimie computationnelleMolGod_COMPCHEM_1

Chargement des données de calcul...

🛡️ Sécurité — CAS 872-50-4MolGod_SAFEHUB_MAIN
Avis sur les limitations des données. Les informations de sécurité figurant sur cette page sont fournies à titre indicatif et ne remplacent pas une fiche de données de sécurité (SDS) complète. Avant d'utiliser le produit, consultez la fiche de données de sécurité actuelle du fabricant ainsi que les directives GHS/CLP. La classification CLP s'applique à la substance pure en vrac, et non aux préparations commerciales.

Classification GHS/CLP — Règlement (CE) n° 1272/2008 + UN GHS Rev. 9 (2021).

⚠️ Danger
GHS07 — Irritant / nocif
GHS07 Irritant / nocif
GHS08 — Danger pour la santé
GHS08 Danger pour la santé

🚨 Mentions de danger (H)

  • H360D — Peut nuire au fœtus.
  • H335 — Peut irriter les voies respiratoires.
  • H315 — Provoque une irritation cutanée.
  • H319 — Provoque une sévère irritation des yeux.

🛡 Conseils de prudence (P)

  • P203 — Se procurer, lire et suivre toutes les instructions de sécurité avant l’utilisation.

✓ Classification harmonisée conformément à l'annexe VI du règlement CLP (CE) 1272/2008 (classification officielle, contraignante). Numéro d'index : 606-021-00-7.

Référence (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.

Traductions : Règlement CLP (CE) 1272/2008, Annexe III et IV. Données : PubChem/NLM.

📚 Références scientifiques consolidées — Chicago auteur-date 10 sources

Références collectées dans tous les onglets du Safety Hub. CAS : 872-50-4 · PubChem ↗

  1. 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, Réglementations
  2. 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
  3. 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
  4. 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
  5. European Committee for Standardization (CEN). 2016. "EN 374-1:2016 — Protective gloves against dangerous chemicals and micro-organisms." CEN, Brussels. [↗] PPE
  6. UNECE. 2023. "European Agreement Concerning the International Carriage of Dangerous Goods by Road (ADR 2025)." United Nations, Geneva. [↗] Utylizacja, Regulacje
  7. National Fire Protection Association (NFPA). 2022. "NFPA 400 — Hazardous Materials Code." NFPA, Quincy, MA. [↗] Magazynowanie
  8. Urben, P.G. (ed.). 2017. "Bretherick's Handbook of Reactive Chemical Hazards, 8th ed.." Butterworth-Heinemann / Elsevier, Oxford. [↗] Magazynowanie
  9. Ministerstwo Klimatu i Środowiska RP. 2023. "Baza danych o produktach i opakowaniach oraz o gospodarce odpadami (BDO)." Ministerstwo Klimatu i Środowiska, Warszawa. [↗] Utylizacja
  10. 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

Les onglets possédant leurs propres références (Emergency, PPE, Storage, Waste) contiennent des entrées bibliographiques supplémentaires au sein de leurs sections respectives.

📈 Statistiques analytiques (test t · RSD · Grubbs · Q-Dixon) ICH Q2

Collez une série de mesures répétées (CSV ou un nombre par ligne). Le calculateur calculera la moyenne, l'écart-type, l'IC à 95 %, et détectera les valeurs aberrantes (Grubbs + Dixon Q).

Séparateur : virgule, espace, tabulation, nouvelle ligne. Min. 3 mesures.
📐 Formules statistiques
  • x̄ = Σxᵢ / n — moyenne arithmétique
  • s² = Σ(xᵢ - x̄)² / (n-1) — variance de l'échantillon
  • s = √s² — écart-type
  • RSD% = (s / x̄) × 100% — écart-type relatif
  • CI₉₅ = x̄ ± t(0.05, n-1) × s / √n — Student's t
  • G = |xᵢ - x̄| / s — test de Grubbs
  • Q = |xsuspect - xnearest| / |xmax - xmin| — Dixon Q-test

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

🧪 Calculateur de recettes de tampons UNIQUE
Références : Valeurs de pKa issues de Goldberg NIST 81 · CRC Handbook 100th ed. · Stoll & Blanchard 1990 (DOI)

Choisissez un tampon dans la liste de 20 systèmes courants → saisissez le pH cible → vous obtiendrez une recette exacte avec les masses à peser.

Étape 1 : Choisissez un système tampon

📜 Historique des recettes (10 dernières)
Statut pharmacologique

Badania kliniczne Faza 1

Phase I
Phase II
Phase III
Approuvé

Phase I — études de sécurité sur un petit groupe de volontaires sains.

ChEMBL CHEMBL12543 ↗

🚚 Classification pour le transport (ADR / IATA / IMDG) UN 1993
Numéro UN
UN 1993
UN number per the indicated source. Verify the transport class and packing group in ADR Table A / UN Model Regulations before shipment.
Source: Karta SDS sek.14 (kanon zmaterializowany)

🛣️ ADR Transport routier

Classe:
Groupe d'emballage:
Désignation d'expédition:

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

📅 Project Planner — Gestionnaire d'expériences de laboratoire NOUVEAU

Planifiez l'ensemble de votre projet de laboratoire : ajoutez des expériences avec réactifs, réplicats et durée. Vous obtiendrez un diagramme de Gantt, une liste d'achats (avec des liens vers la boutique !), un budget avec une marge de 10 % et une matrice de risques GHS.

🧪 Solubilité et compatibilité avec les solvants MolGod_SOLUB_1
Molécule
N-methyl-2-pyrrolidone
Formule
C5H9NO
logP (XLogP3)
-0.50
Masse (g/mol)
99.13
Polarité
Hydrophile (polaire)

⚠️ Estimation HSP (littérature / contribution de groupes). Données indicatives — ne remplacent pas les études expérimentales.

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..

Solvant Compat. Ra Visuel GC-MS HPLC Applications Références
Water (H₂O)miscible35.6
✗ NieA (aqueous) (RP)
buffercell cultureanalyticalextraction (hydrophilic)
Ethanol (EtOH)− Faible13.4
✗ NieA/B modifier (RP/NP)
extractionspectroscopy (UV-Vis)synthesisHPLC modifier
Methanol (MeOH)− Faible16.2
✗ NieA/B (RP) (RP)
HPLC (eluent)LC-MSKarl FischerUV-transparent to 205 nm
Acetone+ Bonne5.4
✗ NieB modifier (NP)
GC headspacecrystallisationdegreasingsynthesis
Acetonitrile (ACN)+ Bonne7.9
✗ NieB (RP) (RP)
HPLC eluent (gold standard)LC-MS (low UV cut-off, 190 nm)peptide analysis
DMSO+ Bonne5.1
✗ NieN/A (N/A)
NMR (d6-DMSO)cell biology (cryopreservation)drug deliverysynthesis
THF+ Bonne7.1
✗ NieB (NP) (NP)
GPC/SEC (polymer analysis)Grignard synthesisorganometallics
DCM (CH₂Cl₂)+ Bonne6.1
✓ TakB (NP) (NP)
extractionNP-HPLCGC-MScrystallisation (anti-solvent)
Chloroform (CHCl₃)~ Moy.9.3
✓ TakN/A (toxic) (N/A)
NMR (CDCl3)lipid extraction (Folch method)NP-TLC
Hexane− Faible15.5
✓ TakA (NP) (NP)
NP-HPLCoil extraction (lipids)GC-MSTLC (NP)
Toluene− Faible12.1
✓ TakB (NP) (NP)
NMR (d8-toluene)synthesisazeotropic drying (Dean-Stark)
📚 Références scientifiques pour les solvants (Chicago Author-Date) — cliquez pour développer

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

Water (H₂O)
  1. NIST — NIST Chemistry WebBook — Water (CAS 7732-18-5)
  2. CRC — CRC Handbook of Chemistry and Physics, 104th ed., Sec. 8 (Properties of Water)
  3. IAPWS — IAPWS Release on Static Dielectric Constant of Water
  4. Reichardt 2011 — Solvents and Solvent Effects in Organic Chemistry
  5. GESTIS — GESTIS Substance Database — Water
Ethanol (EtOH)
  1. NIST — NIST Chemistry WebBook — Ethanol (CAS 64-17-5)
  2. CRC — CRC Handbook — Ethanol physical constants
  3. Snyder & Kirkland — Modern Liquid Chromatography — Ethanol eluotropic
  4. Smallwood — Handbook of Organic Solvent Properties — Ethanol
  5. GESTIS — GESTIS Substance Database — Ethanol
Methanol (MeOH)
  1. NIST — NIST Chemistry WebBook — Methanol (CAS 67-56-1)
  2. CRC — CRC Handbook — Methanol physical constants
  3. Snyder & Kirkland — Modern Liquid Chromatography — MeOH eluotropic, eo=0.95
  4. GESTIS — GESTIS Substance Database — Methanol
Acetone
  1. NIST — NIST Chemistry WebBook — Acetone (CAS 67-64-1)
  2. CRC — CRC Handbook — Acetone physical & thermodynamic constants
  3. Hansen 2007 — Hansen Solubility Parameters — Acetone (dD=15.5, dP=10.4, dH=7.0)
  4. Smallwood — Handbook of Organic Solvent Properties — Acetone
  5. GESTIS — GESTIS Substance Database — Acetone
Acetonitrile (ACN)
  1. NIST — NIST Chemistry WebBook — Acetonitrile (CAS 75-05-8)
  2. CRC — CRC Handbook — Acetonitrile constants
  3. Snyder & Kirkland — Modern Liquid Chromatography — ACN gold-standard HPLC eluent
  4. Reichardt 2011 — Solvents and Solvent Effects — ACN dipolar aprotic
  5. GESTIS — GESTIS Substance Database — Acetonitrile
DMSO
  1. NIST — NIST Chemistry WebBook — DMSO (CAS 67-68-5)
  2. Wypych 2019 — Handbook of Solvents Vol. 1 — DMSO comprehensive properties
  3. Hansen 2007 — HSP — DMSO (dD=18.4, dP=16.4, dH=10.2)
  4. Reichardt 2011 — Solvents and Solvent Effects — DMSO E_T(30)=45.1, dipolar aprotic
  5. GESTIS — GESTIS Substance Database — DMSO
THF
  1. NIST — NIST Chemistry WebBook — THF (CAS 109-99-9)
  2. Armarego 2009 — Purification of Laboratory Chemicals — THF drying & peroxide test
  3. Hansen 2007 — Hansen Solubility Parameters — THF (dD=16.8, dP=5.7, dH=8.0)
  4. Smallwood — Handbook of Organic Solvent Properties — THF
  5. GESTIS — GESTIS Substance Database — Tetrahydrofuran
DCM (CH₂Cl₂)
  1. NIST — NIST Chemistry WebBook — Dichloromethane (CAS 75-09-2)
  2. IARC 71 — IARC Monograph 71 — DCM (Group 2A carcinogen)
  3. Hansen 2007 — Hansen Solubility Parameters — DCM (dD=18.2, dP=6.3, dH=6.1)
  4. Reichardt 2011 — Solvents and Solvent Effects — DCM polarity index
  5. GESTIS — GESTIS Substance Database — Dichloromethane
Chloroform (CHCl₃)
  1. NIST — NIST Chemistry WebBook — Chloroform (CAS 67-66-3)
  2. IARC 73 — IARC Monograph 73 — Chloroform (Group 2B carcinogen)
  3. Hansen 2007 — Hansen Solubility Parameters — CHCl3 (dD=17.8, dP=3.1, dH=5.7)
  4. Reichardt 2011 — Solvents and Solvent Effects — CHCl3 H-bond donor strength
  5. GESTIS — GESTIS Substance Database — Chloroform
n-Hexane
  1. NIST — NIST Chemistry WebBook — n-Hexane (CAS 110-54-3)
  2. ATSDR n-Hexane — ATSDR Toxicological Profile for n-Hexane — neuropatia obwodowa (n-Heksan NIE jest kancerogenem IARC)
  3. Hansen 2007 — Hansen Solubility Parameters — n-Hexane (dD=14.9, dP=0, dH=0)
  4. Snyder & Kirkland — Modern Liquid Chromatography — n-Hexane NP standard, eo=0.00
  5. GESTIS — GESTIS Substance Database — n-Hexane
Toluene
  1. NIST — NIST Chemistry WebBook — Toluene (CAS 108-88-3)
  2. IARC 71 — IARC Monograph 71 — Toluene
  3. Hansen 2007 — Hansen Solubility Parameters — Toluene (dD=18.0, dP=1.4, dH=2.0)
  4. Smallwood — Handbook of Organic Solvent Properties — Toluene
  5. GESTIS — GESTIS Substance Database — Toluene
Théorie de la solubilité (appliquée à la prédiction de la compatibilité) :
  1. 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).
  2. Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook. 2nd ed. CRC Press. https://doi.org/10.1201/9781420006834 — Triplet HSP (dD, dP, dH) + formule Ra.
  3. 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
  4. 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.
  5. 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.
  6. 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.
  7. Marcus, Yizhak. 1998. The Properties of Solvents. Wiley Series in Solution Chemistry, Vol. 4. ISBN 9780471983699 — Ensemble tabulaire complet de 250+ solvants (ε, μ, donicité, nombres accepteurs).
  8. PubChem Compound Database — CAS 872-50-4 lookup ↗ — logP (XLogP3), water solubility experimental + predicted.

Bibliographie complète dans l'accordéon RÉFÉRENCES (en bas de la page) — Chicago Manual of Style 17th ed., Author-Date.

⚗️ Vérifier la compatibilité de la réaction MolGod_RXNCOMP_1
1 0 0
Santé : 1/4
Inflammabilité : 0/4
Réactivité : 0/4
Selon NFPA 704 / calculé à partir des codes H

Vérifiez si N-methyl-2-pyrrolidone est compatible avec un autre réactif

📦 Matrice de compatibilité de stockage
Acides Bases Oxydants Inflammable Toxique Gazy
Acides ✓ ✗ ✗ ✗ ⚠ ✗
Bases ✗ ✓ ⚠ ⚠ ⚠ ⚠
Oxydants ✗ ⚠ ✓ ✗ ⚠ ✗
Inflammable ✗ ⚠ ✗ ✓ ⚠ ✗
Toxique ⚠ ⚠ ⚠ ⚠ ✓ ⚠
Gazy ✗ ⚠ ✗ ✗ ⚠ ✓
✓ Stockage commun possible · ⚠ Prudence · ✗ NE PAS stocker ensemble · OSHA Chemical Segregation ↗

Données de compatibilité issues de : Bretherick's Handbook (7th ed.) ↗, GESTIS ↗, ECHA REACH ↗, NFPA 704 ↗

🧮 Calculateurs de laboratoire (8) MolGod_LABCALC_1
Dilution (C₁V₁=C₂V₂)
Molarité (M=n/V)
Tampon pH (Henderson-Hasselbalch)
Beer-Lambert (A=εcl)
Masse → Moles
Concentration % → M
ppm → mg/L
Température C↔F↔K

Formules vérifiées : IUPAC Gold Book ↗, DOI ↗

📊 Bases de spectres spectroscopiques MolGod_SPECDB_3
📋 Générateur de protocole de laboratoire MolGod_PROTOCOL_1

Protocole généré à partir de : GHS SDS, Aldrich Lab Guide ↗

🏷️ Générateur d'étiquette (QR) MolGod_LABEL_1
N-methyl-2-pyrrolidone• 1-methyl-2-pyrrolidinone / Agsolex 1• IUPAC: 1-methylpyrrolidin-2-one• CAS: 872-50-4• EC: 212-828-1• Formule: C5H9NO• Masse: 99.13 g/molDANGERMENTIONS DE DANGER GHS :H360D H335 H315 H319P203Réservé à un usage en laboratoire !Anhui Eapearl Chemical Co., Ltd.12th Floor, Tongguan Number Valley, Tongling, Anhui, China+86 186 5620 1888[email protected]epchems.com
Deskryptory Lipinskiego (struktura)

Diagramme radar de drug-likeness (Lipinski Ro5 / Veber). Zone verte = conformité aux critères.

Données prédictives — propriétés calculées in silico (SMILES/RDKit). Elles ne remplacent pas les études cliniques. Ne pas utiliser pour l'évaluation des médicaments sans vérification expérimentale.

MW99.1LogP-0.5HBD0HBA1RotB0TPSA20.3 Ų
✓ Lipinski Ro5✓ Veber✓ Egan✗ Ghose (MW=99, LogP=-0.5)✗ REOS (MW=99)✓ Lead-like Ro3
PropriétéValeurÉvaluation
Absorption (GI)élevée✓
Perméabilité BHEoui (traverse)
Biodisponibilité (Daina 2017)
55%
CYP450 profileCYP1A2 non-inhibitorCYP2C9 non-inhibitorCYP2C19 non-inhibitorCYP2D6 non-inhibitorCYP3A4 non-inhibitor
Alertes PAINS0✓
Alertes Brenk0✓
pKa (pH 7.4)9 (predicted)
hERG (cardiotox.)✓ non
Substrat de la P-gp—
Mutagénicité Ames✓ non
DILI (hépatotox.)—
LogS (solub. aq.)—
Sources (méthodologie ADMET)
  1. 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.
  2. 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.
  3. 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.
  4. Egan, William J., and Gregory Lauri. 2002. "Prediction of intestinal permeability." Advanced Drug Delivery Reviews 54 (3): 273-289.
  5. 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.
  6. 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.
  7. 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.
  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.
  9. Hopkins, Andrew L., and Colin R. Groom. 2002. "The Druggable Genome." Nature Reviews Drug Discovery 1 (9): 727-730.
  10. 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.
  11. 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.
  12. 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.
  13. Hann, Michael M. 2011. "Molecular Obesity, Potency and Other Addictions in Drug Discovery." MedChemComm 2 (5): 349-355.
  14. 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.
  15. 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.
  16. 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.
  17. 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.
  18. 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.
  19. Bemis, Guy W., and Mark A. Murcko. 1996. "The Properties of Known Drugs. 1. Molecular Frameworks." Journal of Medicinal Chemistry 39 (15): 2887-2893.
  20. Schomburg, Karen T., and Matthias Rarey. 2014. "What Is the Potential of Structure-Based Target Prediction Methods?" Future Medicinal Chemistry 6 (17): 1987-1989.
  21. (2022). "Workplace environmental exposure level guide: n-Methyl-2-pyrrolidone.". Toxicology and industrial health. https://doi.org/10.1177/07482337221093838
  22. 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
  23. 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
  24. 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
  25. Christian Wohlfarth. (2017). "Refractive index of N-methylpyrrolidin-2-one". Optical Constants. https://doi.org/10.1007/978-3-662-49236-9_177
  26. 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
  27. 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
  28. 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
  29. 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
  30. 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
  31. C.W. Chung, P. Bamborough. (2012). "N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 1-METHYLPYRROLIDIN-2-ONE". https://doi.org/10.2210/pdb4a9f/pdb
  32. 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
  33. 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
  34. 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
  35. 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
  36. 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
  37. 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
  38. 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
  39. 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 ↗]
  40. 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 ↗]
  41. 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 ↗]
  42. Kim, Sunghwan, Jie Chen, Tiejun Cheng, et al. 2023. "PubChem 2023 update." Nucleic Acids Research 51 (D1): D1373-D1380. [DOI ↗]
  43. Kim, Sunghwan, Tiejun Cheng, Jianyong He, Chen Cheng, et al. 2021. "PubChem Protein, Pathway, Reaction, and Disease Specifications." Journal of Cheminformatics 13: 16. [DOI ↗]
  44. Hähnke, Volker D., Sunghwan Kim, and Evan E. Bolton. 2018. "PubChem chemical structure standardization." Journal of Cheminformatics 10: 36. [DOI ↗]
  45. Wang, Yanli, Stephen H. Bryant, Tiejun Cheng, Jiyao Wang, et al. 2017. "PubChem BioAssay: 2017 update." Nucleic Acids Research 45 (D1): D955-D963. [DOI ↗]
  46. 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 ↗]
  47. 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 ↗]
  48. 2017. "1-Methyl-2-pyrrolidone." ACS Reagent Chemicals. DOI: 10.1021/acsreagents.4227. [DOI ↗]
  49. 2017. "1-Methyl-2-pyrrolidone." ACS Reagent Chemicals. DOI: 10.1021/acsreagents.4227.20160601. [DOI ↗]
  50. 2017. "1-Methyl-2-pyrrolidone." ACS Reagent Chemicals. DOI: 10.1021/acsreagents.4227.20250401. [DOI ↗]
  51. Anonymous. 2017. "1-Methyl-2-pyrrolidone." ACS Reagent Chemicals. https://doi.org/10.1021/acsreagents.4227. [DOI ↗]
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  53. Anonymous. 2017. "1-Methyl-2-pyrrolidone." ACS Reagent Chemicals. https://doi.org/10.1021/acsreagents.4227.20250401. [DOI ↗]
  54. PubMed PMID PubChem. (Metadata fetch failed.) ↗
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  57. Anonymous. "Leather. Chemical determination of N-methyl-2-pyrrolidone (NMP) in leather.". https://doi.org/10.3403/30283355u. [DOI ↗]
  58. Anonymous. "Leather. Chemical determination of N-methyl-2-pyrrolidone (NMP) in leather.". https://doi.org/10.3403/30283355. [DOI ↗]
  59. 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 ↗]
  60. Wilkinson, Mark D., et al. 2016. "The FAIR Guiding Principles for scientific data management and stewardship." Scientific Data 3: 160018. [DOI ↗]
  61. 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 ↗]
  62. 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 ↗]
  63. Xi Li, Youwei Cheng, Ge Peng et al. 2011. "Naphthalene-2,6-dicarboxylic acid&#8211;1-methylpyrrolidin-2-one (1/2)." Acta Crystallographica Section E. DOI: 10.1107/S1600536810052396. [DOI ↗]
  64. 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 ↗]
  65. 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 ↗]
  66. 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 ↗]
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  73. 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. ↗
🧪 Assistant de préparation de solution (Smart Prep) MolGod_PREP_2

Saisissez ce que vous souhaitez préparer — je générerai un SOP

Exemples ci-dessous — cliquez pour insérer :
Recettes prédéfinies :
📚 Aperçu de la littérature scientifique — CAS 872-50-4MolGod_LITHUB_MAIN
⭐ Principales découvertes (littérature scientifique) 12 publications
🏆 CAS 872-50-4 — multi-criteria ranking (W12): 30% citations · 20% actualité · 20% thème · 15% historique · 15% open access.
  1. #1
    Carlos Ordonez, Marina S. Fonari, Qiang Wei et al. (2016) · Acta Crystallographica Section E: Crystallographic Communications
    Pourquoi c'est important : Open access
    SCORE 5.65 Mécanisme Open Access DOI ↗
  2. #2
    et al. (2015) · The Journal of Physical Chemistry A
    Pourquoi c'est important : Sélectionné par un score multicritère (citations + actualité + thème + historique + OA).
    SCORE 4.8 Analytique Citations: 1 DOI ↗ PubMed ↗
  3. #3
    O.V. Ilyichova, M.J. Scanlon, P.E. Thompson (2020)
    Pourquoi c'est important : Sélectionné par un score multicritère (citations + actualité + thème + historique + OA).
    SCORE 4.6 Mécanisme DOI ↗
  4. #4
    O.V. Ilyichova, M.J. Scanlon, P.E. Thompson (2020)
    Pourquoi c'est important : Sélectionné par un score multicritère (citations + actualité + thème + historique + OA).
    SCORE 4.6 Mécanisme DOI ↗
  5. #5
    Evgeny Bulatov, Dina Boyarskaya, Tatiana Chulkova et al. (2014) · Acta Crystallographica Section E
    Pourquoi c'est important : Open access
    SCORE 4.25 Mécanisme Open Access DOI ↗
  6. #6
    (2022) · Toxicology and industrial health
    Pourquoi c'est important : Sélectionné par un score multicritère (citations + actualité + thème + historique + OA).
    SCORE 3.6 Mécanisme DOI ↗ PubMed ↗
  7. #7
    Xi Li, Youwei Cheng, Ge Peng et al. (2011) · Acta Crystallographica Section E
    Pourquoi c'est important : Open access
    SCORE 3.35 Mécanisme Open Access DOI ↗
  8. #8
    Julio Seijas, M. Vazquez-Tato, Luis Barreiro-Castro et al. (1999) · Proceedings of The 3rd International Electronic Conference on Synthetic Organic Chemistry
    Pourquoi c'est important : Open access
    SCORE 3.05 Mécanisme Open Access DOI ↗
  9. #9
    Shibata H, Mizuguchi J (2010) · Acta crystallographica. Section E, Structure reports online
    Pourquoi c'est important : Open access
    SCORE 2.25 Mécanisme Open Access DOI ↗ PubMed ↗
  10. #10
    John A. Joule, Mehdi M. Baradarani, Masomeh Aghazadeh et al. (2009) · Acta Crystallographica Section E
    Pourquoi c'est important : Open access
    SCORE 2.25 Mécanisme Open Access DOI ↗
  11. #11
    Yan-Xiong Fang, Hua-Rong Huang, Zhi-Yun Du et al. (2008) · Acta Crystallographica Section E
    Pourquoi c'est important : Open access
    SCORE 2.25 Mécanisme Open Access DOI ↗
  12. #12
    Cilurzo F, Vistoli G, Selmin F et al. (2014) · Molecular pharmaceutics
    Pourquoi c'est important : Sélectionné par un score multicritère (citations + actualité + thème + historique + OA).
    SCORE 2 Mécanisme DOI ↗ PubMed ↗
🔬 HPLC — méthodes et paramètres — CAS 872-50-4MolGod_HPLCHUB_MAIN
📈 Gradient HPLC — optimiseur (LSS) MODÈLE

Gradient basé sur PubChem XLogP3 + LSS (Snyder et al. 2010, chap. 9).

  • Colonne: C18
  • Tampon: phosphate
  • Débit: 1 mL/min
  • logP: -0.5 (PubChem XLogP3)
  • Rampe: 5% → 95% B, 10 min
  • Temps d'analyse total: 23 min
t (min) %A %B flow (mL/min) Commentaire
0 95 5 1 début (équilibre)
2 95 5 1 fin du palier initial
12 5 95 1 fin de la rampe LSS
17 5 95 1 lavage de la colonne
18 95 5 1 retour à init
23 95 5 1 rééquilibrage
📚 Références scientifiques (Chicago Author-Date)
  1. 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).
  2. Schoenmakers, Peter J. 1986. Optimization of Chromatographic Selectivity: A Guide to Method Development. Elsevier. — Numerical optimization of gradient programs.
  3. 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.
  4. 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.
  5. Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772. [DOI ↗]
  6. 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.
  7. 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 ↗]
  8. 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).
  9. Dolan, John W.. 2013. "When to Modify Method Conditions." LCGC North America 31: 192-199.
  10. 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

📐 Dimensions de la colonne — calculateur de van Deemter 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).

Dimensions150 × 4.6 mm, 5 µm
Plateaux théoriques (N)12,466
N à u_opt12,500
HETP (actuelle)12.032 µm
Min. HETP12 µm
Vitesse linéaire (u)0.1003 cm/s
u_opt (van Deemter)0.12 cm/s
Contre-pression (ΔP)42.1 bar
Temps d'analyse (volume mort)2.49 min
📚 Références scientifiques (Chicago Author-Date)
  1. 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.
  2. 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).
  3. 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.
  4. 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.
  5. 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).
  6. 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.
  7. 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).
  8. 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.
  9. Engelhardt, Heinz. 2014. "100 Years of Chromatography.". Wiley-VCH (2nd ed.).
  10. Meyer, Veronika R.. 2010. "Practical High-Performance Liquid Chromatography.". Wiley (5th ed.).

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

🧪 Phase mobile — matrice de compatibilité MISCIBLE
Composant Nom Coupure UV (nm) P' Détecteurs
Solv. Acetonitrile (MeCN) 190 5.8 UV, MS, ELSD, RID, FLD
Solv. Water 190 10.2 UV, MS, ELSD, RID, FLD
Tampon Phosphate (KH2PO4 / K2HPO4) 195 pH 2.0-3.0 / 6.5-8.0 / 11.0-12.5 MS ✗

Détecteur: UV — compatible avec les deux solvants.

📚 Références scientifiques (Chicago Author-Date)
  1. Sadek, Paul C.. 2002. "The HPLC Solvent Guide.". Wiley-Interscience (2nd ed.).
  2. 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
  3. Reichardt, Christian, and Thomas Welton. 2010. "Solvents and Solvent Effects in Organic Chemistry.". Wiley-VCH (4th ed.).
  4. 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
  5. Krstulović, Andrea M., and Phyllis R. Brown. 1981. "Reversed-phase High-Performance Liquid Chromatography.". Wiley.
  6. Snyder, L. R., J. J. Kirkland, and J. L. Glajch. 1997. "Practical HPLC Method Development.". Wiley (2nd ed.).
  7. 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
  8. 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
  9. Dong, Michael W.. 2019. "HPLC and UHPLC for Practicing Scientists.". Wiley (2nd ed.). https://doi.org/10.1002/9781119313793
  10. Meyer, Veronika R.. 2010. "Practical High-Performance Liquid Chromatography.". Wiley (5th ed.).

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

Guide complet de la méthode HPLC Évalué par les pairs

Scénarios spécifiques à la molécule, dépannage et références bibliographiques

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 λmax
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
2
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.

Vrai problème de chimiste

What is „system suitability" and do I have to do it?

The teacher said „run an SST". You have no idea what that is. The USP method has a checklist — 4 parameters. Which are critical?

Comment nous résolvons cela

1

Exact Solvent List

Name + CAS + Grade + Role in method

2

Grade Explanations

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

3

Consumption Calculator

4

Shopping List

One-click add to cart

Calculateur interactif

Deep Education

Comprendre la chimie de la phase mobile

Why Acetonitrile vs Methanol?
PropertyAcetonitrile (ACN)Methanol (MeOH)
Viscosity (20°C)0.37 cP0.59 cP (+59%)
Back Pressure~150 bar~210 bar (+40%)
UV Cutoff190 nm205 nm
Elution StrengthStrongerWeaker
Price (typical)115 PLN/L70 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.

1. Solwenty — ACN vs MeOH

—
Nasza (ACN)Alternatywa (MeOH)
Cena/L115 PLN70 PLN
Runtime/sample23 min32 min (+40%)
Back pressure150 bar210 bar
Solwent/sample~130 mL~180 mL
Koszt/sample~5 PLN~4.5 PLN
Czas/sample23 min32 min
Czas pracy chemika——
Total/quarter——

2. Kolumna — z guard vs bez

—
Nasza (z guard)Bez guard
Guard column200 PLN / 100 inj—
Main column lifetime2000 inj500 inj
Columns / quarter——
Guards / quarter——
Downtime wymiany (h)——
Total/quarter——

3. Method development — SOP vs scratch

—
Nasza (SOP template)Custom dev
Initial setup1 h (use template)40 h (screening of phases, columns, gradients)
Walidacja (ICH Q2)8 h24 h
Dokumentacja2 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/sample5 min23 min
Samples/8h shift——
Shifts potrzebnych——
Koszt pracy——
Savings——
Total annual savings: —

Questions fréquemment posées

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

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

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 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

Gradient Problem From The Lab

Rt shift between days (±0.3 min)

Every morning the first 5 injections have Rt 8.2 min. Then 8.5 min. Then 8.2 again the next day. Why?

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 endDurationSlope (Δ%B/min)Step

Slope & Dwell Volume Test

—
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 kw − 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.

Questions fréquemment posées

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

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

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

Source: Snyder Seminar

Column Choice Dilemma

First method — how do you know where to start?

Widzisz HPLC z 5 tabletkami na ekranie: Method · Sequence · Sample · Diagnosis · Service. Klikasz Method — "No method loaded". Co teraz?

Recommended Columns

A

Zorbax Eclipse Plus C18

150×4.6 mm · 3.5 μm · pH 2–9

B

Waters XBridge C18

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

C

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

Questions fréquemment posées

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

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

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

Detection Gotcha

Your First HPLC Analysis Ever

Jesteś na 2. roku chemii. Professor powiedział: "Przeanalizuj tę próbkę kwasu benzoesowego". Nigdy nie używałaś HPLC. W labie stoi Agilent 1260, ale nikt nie wie jak go włączyć.

DAD Settings

ParameterValueWhy
Wavelength210 nm (primary) + 254 nm (aromatic)Uniwersalne dla COOH/C=O
Bandwidth4 nmBalance of sensitivity vs selectivity
Response time0.5 sZgodne z peak width ~5 s
Reference λ360 nm, bw 100 nmKompensacja 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.

Validation Reality Check

Fast method dla release testing

CEO: „23 minutes is too long, 100 batches/day". You need a 5-min method keeping Rs ≥ 2.0 for all 6 impurities.

USP <621> + ICH Q2(R1) Criteria

ParameterAcceptanceFormula
Resolution (Rs)≥ 2.02(tR2 − tR1) / (w1 + w2)
Tailing factor (Tf)≤ 1.5W0.05 / (2·f)
Plates (N)≥ 500016·(tR / w)²
RSD (6 injections)≤ 2.0%σ / μ × 100%
Linearity (R²)≥ 0.999080–120% 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 (Rs) &geq; 2.0
  • Tailing factor (Tf) &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

Questions fréquemment posées

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

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

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

Source: USP Online

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

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

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

Analyse post-incident — véritables histoires d'échec Enseignements tirés

Véritables mésaventures de chimistes — ce qui s'est passé, ce qui a aidé, ce qu'il faut éviter.

10 columns in 2 months — wrong filter

Marta K., QC supervisor, pharma company 2025-02-10 Poziom 4/5
Ce qui s'est passé :

Q1 audit: column cost +340% vs Q4. QA blamed the lab. Investigation: a new operator was using a 0.45 μm filter instead of 0.22 μm. Microparticles got through the guard and were killing the main columns by the 100th injection.

💡 Lekcja:

The filter SOP must be WRITTEN and checked every batch. 0.22 μm is the standard per USP . Cost of the error: 10 columns × 1800 PLN = 18,000 PLN + audit finding.

Peak tailing ruined my results

Anna K., PhD student, Warszawa 2024-03 Poziom 3/5
Ce qui s'est passé :

I ran the method exactly as written. Main peak Tf = 2.8 (should be <1.5). Integration impossible. I repeated it 6× — always tailing.

💡 Lekcja:

Causes: (1) buffer pH 8.2 instead of 7.0, (2) 2-month-old buffer (bacteria!), (3) C8 column instead of C18. Fix: fresh buffer pH 7.0 + switch to C18 → Tf 1.2, Rs 1.9→2.3.

Ask about this method

Bonjour — je suis entraîné sur tous les scénarios, la FAQ et la littérature de cette méthode. Demandez-moi ce que vous voulez.

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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".

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🔄 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.
L-Lysine HCl – High
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Ethylene glycol diacetate
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Propyl Acetate
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Ethyl acetate
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📄 Certificats d'analyse (CoA) CAS 872-50-4 aucun MolGod_COA_2

Aucun certificat pour ce produit dans la base de données.

📚 Références scientifiques (Chicago Author-Date) — cliquez pour développer

Normes de gestion des lots et de certification en laboratoire — 13 sources indépendantes (ICH Q1/Q3/Q6/Q7/Q10 + ISO 17025 + WHO TRS + 21 CFR 211 + EMA + USP + Ph.Eur. + PIC/S + IPEC-PQG).

  1. International Council for Harmonisation (ICH). 2000. "Q7 Good Manufacturing Practice Guide for Active Pharmaceutical Ingredients." ICH Expert Working Group. [lien ↗] — GMP for APIs — adopted by EMA, FDA, MHLW
  2. International Organization for Standardization. 2017. "ISO/IEC 17025:2017 General requirements for the competence of testing and calibration laboratories." ISO. [lien ↗] — Lab accreditation standard underpinning every CoA
  3. World Health Organization. 2010. "WHO Good Manufacturing Practices for Pharmaceutical Products: Main Principles (WHO Technical Report Series No. 957, Annex 3)." WHO Press. [lien ↗] — WHO TRS No. 957 — global reference for GMP
  4. International Council for Harmonisation (ICH). 2003. "ICH Q1A(R2): Stability Testing of New Drug Substances and Products." International Council for Harmonisation. [lien ↗] — Source for batch shelf-life and retest dating
  5. International Council for Harmonisation (ICH). 2006. "ICH Q3A(R2): Impurities in New Drug Substances." ICH. [lien ↗]
  6. International Council for Harmonisation (ICH). 1999. "ICH Q6A: Specifications for New Drug Substances and Products." ICH. [lien ↗] — CoA acceptance-criteria specification standard
  7. International Council for Harmonisation (ICH). 2008. "ICH Q10: Pharmaceutical Quality System." ICH. [lien ↗]
  8. U.S. Food and Drug Administration. 2024. "21 CFR Part 211: Current Good Manufacturing Practice for Finished Pharmaceuticals." US Code of Federal Regulations. [lien ↗] — US legal mandate (Subpart J — Records and Reports)
  9. 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. [lien ↗]
  10. United States Pharmacopeial Convention. 2024. "United States Pharmacopeia and National Formulary, USP 47-NF 42." USP. [lien ↗]
  11. European Pharmacopoeia Commission. 2024. "European Pharmacopoeia 11th Edition." Council of Europe — EDQM. [lien ↗]
  12. Pharmaceutical Inspection Co-operation Scheme (PIC/S). 2021. "Guide to Good Manufacturing Practice for Medicinal Products PE 009-15." PIC/S Secretariat, Geneva. [lien ↗] — Cross-recognized GMP for 54 inspectorates worldwide
  13. International Pharmaceutical Excipients Council (IPEC) and Pharmaceutical Quality Group (PQG). 2017. "Joint IPEC-PQG Good Manufacturing Practices Guide for Pharmaceutical Excipients." IPEC-Americas. [lien ↗] — Excipient-grade CoA standard for non-API ingredients
☣️ Toxicité (LD50 / LC50) GHS Cat. 5 — Très faibleMolGod_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)

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

Les données DL50/CL50 sont fournies à titre indicatif uniquement ; elles ne remplacent ni la fiche de données de sécurité (FDS) ni l'évaluation d'un expert toxicologue. Classification GHS pour la voie orale (mg/kg pc) selon UN GHS, 10e rév. 2023, Annexe 1 §3.1.1.

Bibliographie (Chicago)
  1. NIOSH. Registry of Toxic Effects of Chemical Substances (RTECS). Cincinnati: NIOSH.
  2. ECHA. REACH Registration Dossier (registered substance, acute toxicity study record). Helsinki: European Chemicals Agency.
  3. ECHA. European Chemicals Agency — harmonised classification inventory (CLP Annex VI).
  4. United Nations. 2023. "Globally Harmonized System of Classification and Labelling of Chemicals (GHS)." 10th rev. ed. New York: UN.
  5. 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

Bulk orders? Contact us.

📜 Brevets (métadonnées publiques) aucune donnée MolGod_PATENT_2

Aucune métadonnée de brevet publique n'a été trouvée pour cette substance dans Crossref / OpenAlex pour le moment. Les données seront complétées automatiquement après le rafraîchissement du cache (24h).

📚 Références (Chicago Author-Date) — cliquez pour développer
  1. (2022). "Workplace environmental exposure level guide: n-Methyl-2-pyrrolidone.". Toxicology and industrial health. https://doi.org/10.1177/07482337221093838
  2. 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
  3. 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
  4. 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. Christian Wohlfarth. (2017). "Refractive index of N-methylpyrrolidin-2-one". Optical Constants. https://doi.org/10.1007/978-3-662-49236-9_177
  6. 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
  7. 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
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  10. 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
  11. C.W. Chung, P. Bamborough. (2012). "N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 1-METHYLPYRROLIDIN-2-ONE". https://doi.org/10.2210/pdb4a9f/pdb
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📚 RÉFÉRENCES (Bibliographie agrégée, Chicago Author-Date) 121 éléments

Toutes les sources scientifiques citées dans les accordéons ci-dessus pour le CAS 872-50-4. Format : Chicago Manual of Style, 17e éd., système Auteur-Date.

🗄️ Bases de données scientifiques

  1. 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.
  2. 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/.
  3. 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.
  4. 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.

📐 Normes / Lignes directrices

  1. 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.
  2. 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.
  3. 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.
  4. 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.
  5. 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.
  6. 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.
  7. 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.
  8. 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.
  9. 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.

📖 Livres

  1. 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.
  2. 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.
  3. 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.
  4. Rumble, John R., ed. 2019. CRC Handbook of Chemistry and Physics: 100th Edition. Boca Raton, FL: CRC Press. https://hbcp.chemnetbase.com/.
  5. Urben, Peter G. 2017. Bretherick's Handbook of Reactive Chemical Hazards, 8th Edition. Academic Press / Elsevier, Oxford. https://www.sciencedirect.com/book/9780081010594.

📄 Articles scientifiques (évalués par les pairs)

  1. 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.
  2. 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.

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