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Eapearl Chemical

N-Methyl-2-pyrrolidone

NMP

CAS 872-50-4 EC 212-828-1 C5H9NO Other CLP Danger
MolGod_SDSCARD_1
REACH 2020/878
v2 · 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.

Related products

🧬 3D-Molekül-Visualisierer
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3D-Modell N-methyl-2-pyrrolidone, CAS 872-50-4, Summenformel C5H9NO, molare Masse 99.13 g/mol

Daten transkribiert aus regulatorischen Registern und Fachliteratur, unter Angabe von Quelle und Ausgabe. Sie ersetzen nicht das Sicherheitsdatenblatt des Lieferanten. Felder ohne hinterlegte Quelle sind als solche gekennzeichnet.

📊 Physikochemische Daten — CAS 872-50-4MolGod_PROPHUB_MAIN
📊 Physikochemische Eigenschaften

Kurzübersicht

Formel: C5H9NO
MW: 99.13 g/mol
CAS: 872-50-4
Aussehen: Clear liquid
Geruch: Mild amine odor

Detaillierte Eigenschaften

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

Eigenschaft Wert Einheit Bedingungen Quelle
Dichte (ρ) 1.03 at 25 °C (USCG, 1999) - Denser than water; will sink[1][2] CAMEO Chemicals ↗
Schmelzpunkt (mp) -22.8 °C (NTP, 1992)[1] CAMEO Chemicals ↗
Siedepunkt (bp) 202.2 °C at 760 mmHg (NTP, 1992) CAMEO Chemicals ↗
Flammpunkt 95.6 °C (NTP, 1992)[1] CAMEO Chemicals ↗
Dampfdruck 0.34 [mmHg][2] Haz-Map, Information on Hazardous Chemicals and Occupational Diseases ↗
Wasserlöslichkeit greater than or equal to 100 mg/mL at 20 °C (NTP, 1992) CAMEO Chemicals ↗
Viskosität (η) 1.65 cP at 25 °C[2][3] Hazardous Substances Data Bank (HSDB) ↗
Brechungsindex (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) ↗
🔬 Erweiterte Eigenschaften

Chemische Kennungen

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

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

Zuletzt aktualisiert: 2026-09-21

📚 Wissenschaftliche Referenzen (Chicago Author-Date) (3 Quellen)
  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: Dichte (ρ) · Schmelzpunkt (mp) · Flammpunkt
  2. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. dotyczy: Dichte (ρ) · Dampfdruck · Viskosität (η)
  3. NLM. Hazardous Substances Data Bank (HSDB). National Library of Medicine. dotyczy: Viskosität (η) · Brechungsindex (nD)
Chemische Übersicht: N-methyl-2-pyrrolidoneMolGod_OVERVIEW_1
SummenformelC5H9NO[1]
Molekulargewicht99.13 g/mol[1]
Schmelzpunkt-23.09 °C[1][2]
Siedepunkt202 °C[1][3]
Dichte1.03 g/cm³[1][2]
LogP (Lipophilie)-0.5[1]
IUPAC-Name1-methylpyrrolidin-2-one[1]
SMILESCN1CCCC1=O[1]
InChIKeySECXISVLQFMRJM-UHFFFAOYSA-N[1]

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

Datenquellen: PubChem (NLM/NIH)
Zuletzt aktualisiert: 2026-09-21

📚 Wissenschaftliche Referenzen (Chicago Author-Date) (3 Quellen)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. dotyczy: Summenformel · Molekulargewicht · Schmelzpunkt · Siedepunkt · Dichte · LogP (Lipophilie) · IUPAC-Name · 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: Schmelzpunkt · Dichte
  3. NIST. Chemistry WebBook, SRD 69. National Institute of Standards and Technology. dotyczy: Siedepunkt

WISSENSCHAFTLICHE FORSCHUNG

[1]PubMed2022
(2022). "Workplace environmental exposure level guide: n-Methyl-2-pyrrolidone.". Toxicology and industrial health. https://doi.org/10.1177/07482337221093838
[2]CrossRef2020
O.V. Ilyichova, M.J. Scanlon, P.E. Thompson. (2020). "Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 5 (1-methyl-4-phenylpyrrolidin-2-one)". https://doi.org/10.
[3]CrossRef2020
O.V. Ilyichova, M.J. Scanlon, P.E. Thompson. (2020). "Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 7b (1-methyl-4-(4-(piperidin-1-ylsulfonyl)phenyl)pyrrolidin
[4]CrossRef2017
Christian Wohlfarth. (2017). "Viscosity of N-methylpyrrolidin-2-one". Viscosity of Pure Organic Liquids and Binary Liquid Mixtures. https://doi.org/10.1007/978-3-662-49218-5_144
[5]CrossRef2017
Christian Wohlfarth. (2017). "Refractive index of N-methylpyrrolidin-2-one". Optical Constants. https://doi.org/10.1007/978-3-662-49236-9_177
[6]Doaj2016
Carlos Ordonez, Marina S. Fonari, Qiang Wei et al.. (2016). "Crystal structure of poly[bis(ammonium) [bis(μ4-benzene-1,3,5-tricarboxylato)dizincate] 1-methylpyrrolidin-2-one disolvate]". Acta Crystall
[7]PubMed2016
Li Q, Liu R, Zhao J et al.. (2016). "N-methyl pyrrolidone (NMP) ameliorates the hypoxia-reduced osteoblast differentiation via inhibiting the NF-κB signaling.". The Journal of toxicological sciences.
[8]Europe PMC2015
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
📚 Wissenschaftliche Referenzen (Chicago Author-Date) 18 refs · 4 baz

MOLECULE Bibliografie pro CAS (live aus 13+ Datenbanken)

Quellen: 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
Regulatorischer Status der Substanz
Diese Substanz unterliegt regulatorischen Anforderungen: Bewirtschaftung gefährlicher Abfälle (BDO-Register). Details im Abschnitt "Regulatorischer Status (REACH/ECHA/CLP)" und im SDS. Regulatorische Information — schränkt den Kauf in diesem Shop nicht ein.
🧮 Stöchiometrie-RechnerMolGod_STOICH_1
🧪 Chemische DatenMolGod_CHEMDATA_1
CAS-Nummer
872-50-4
Summenformel
C5H9NO
Molmasse
99.13 g/mol
IUPAC-Name (EN)
1-methylpyrrolidin-2-one
SMILES
CN1CCCC1=O
InChIKey
SECXISVLQFMRJM-UHFFFAOYSA-N
📚 Literatura naukowa (3 Artikel)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
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The data in this widget comes from the following verified scientific sources:

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⚗️ Physicochemical propertiesMolGod_PHYSTAB_2
Temp. wrzenia
202.1
Density
1.03

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

🔍 Externe IdentifikatorenMolGod_EXTID_1
14 von 16 ID-Systemen88%
DatenbankIdentifikatorAktionen
CAS Registry Number872-50-4Öffnen →
PubChem CID13387[1]Öffnen →
InChIKeySECXISVLQFMRJM-UHFFFAOYSA-N[1]Öffnen →
InChIInChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3[1]
SMILESCN1CCCC1=O[1]
EC Number212-828-1[2]Öffnen →
ChEMBLCHEMBL12543[3]Öffnen →
DrugBankDB12521Öffnen →
KEGG CompoundC11118Öffnen →
ChemSpider12814[4]Öffnen →
MeSH UID (NLM)C038678Öffnen →
UNII (FDA)JR9CE63FPMÖffnen →
NSC Number (NCI)4594Öffnen →
WikiData QIDQ33103Öffnen →

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

📚 Wissenschaftliche Referenzen (Chicago Author-Date) (4 Quellen)
  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
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❓ Häufig gestellte Fragen (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).
Hilfreich?
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.
Hilfreich?
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.
Hilfreich?
➕ Frage vorschlagen
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MW: 99.13 g/mol · IUPAC Gold Book ↗

⚗️ Umrechnungsformeln + Zitate (pro Formel)
UmrechnungFormelGenauigkeitQuelle
% (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 autoritative Quellen)
  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
Ähnliche MolekülstrukturenMolGod_SIMSTR_1

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① Konzentration auswählen
② Zielvolumen
③ Lösungsmittel

Berechnungen nach: IUPAC Gold Book ↗, Merck ↗

ComputerchemieMolGod_COMPCHEM_1

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🛡️ Sicherheit — CAS 872-50-4MolGod_SAFEHUB_MAIN
Hinweis zu Datenbeschränkungen. Die Sicherheitsinformationen auf dieser Seite dienen nur zur Information und ersetzen kein vollständiges Sicherheitsdatenblatt (SDS). Konsultieren Sie vor der Verwendung des Produkts das aktuelle Sicherheitsdatenblatt des Herstellers sowie die GHS/CLP-Leitlinien. Die CLP-Einstufung bezieht sich auf die reine Bulk-Substanz, nicht auf handelsübliche Zubereitungen.

GHS/CLP-Einstufung — Verordnung (EG) Nr. 1272/2008 + UN GHS Rev. 9 (2021).

⚠️ Gefahr (Danger)
GHS07 — Reizend / gesundheitsschädlich
GHS07 Reizend / gesundheitsschädlich
GHS08 — Gesundheitsgefahr
GHS08 Gesundheitsgefahr

🚨 Gefahrenhinweise (H)

  • H360D — Kann das Kind im Mutterleib schädigen.
  • H335 — Kann die Atemwege reizen.
  • H315 — Verursacht Hautreizungen.
  • H319 — Verursacht schwere Augenreizung.

🛡 Sicherheitshinweise (P)

  • P203 — Vor Gebrauch alle Sicherheitshinweise einholen, lesen und befolgen.

✓ Harmonisierte Einstufung gemäß Anhang VI der CLP-Verordnung (EG) 1272/2008 (amtliche, verbindliche Einstufung). Indexnummer: 606-021-00-7.

Referenz (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.

Übersetzungen: CLP-Verordnung (EG) 1272/2008, Anhang III und IV. Daten: PubChem/NLM.

📚 Konsolidierte wissenschaftliche Referenzen — Chicago Author-Date 10 Quellen

Referenzen aus allen Safety-Hub-Registerkarten gesammelt. 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, Vorschriften
  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

Registerkarten mit eigenen Referenzen (Emergency, PPE, Storage, Waste) enthalten zusätzliche bibliografische Einträge in ihren jeweiligen Abschnitten.

📈 Analytische Statistik (t-Test · RSD · Grubbs · Q-Dixon) ICH Q2

Fügen Sie eine Serie von Messwiederholungen ein (CSV oder eine Zahl pro Zeile). Der Rechner berechnet Mittelwert, Standardabweichung und 95% CI und erkennt Ausreißer (Grubbs + Dixon Q).

Trennzeichen: Komma, Leerzeichen, Tab, Zeilenumbruch. Min. 3 Messungen.
📐 Statistische Formeln
  • x̄ = Σxᵢ / n — arithmetisches Mittel
  • s² = Σ(xᵢ - x̄)² / (n-1) — Stichprobenvarianz
  • s = √s² — Standardabweichung
  • RSD% = (s / x̄) × 100% — relative Standardabweichung
  • CI₉₅ = x̄ ± t(0.05, n-1) × s / √n — Student's t
  • G = |xᵢ - x̄| / s — Grubbs-Test
  • Q = |xsuspect - xnearest| / |xmax - xmin| — Dixon Q-test

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

🧪 Puffer-Rezept-Rechner EINZIGARTIG

Wählen Sie einen Puffer aus der Liste von 20 gängigen Systemen → geben Sie den Ziel-pH-Wert ein → Sie erhalten ein exaktes Rezept mit den einzuwiegenden Massen.

Schritt 1: Puffersystem wählen

📜 Rezeptverlauf (letzte 10)
Pharmakologischer Status

Badania kliniczne Faza 1

Phase I
Phase II
Phase III
Zugelassen

Phase I — Sicherheitsstudien an einer kleinen Gruppe gesunder Freiwilliger.

ChEMBL CHEMBL12543 ↗

🚚 Transportklassifizierung (ADR / IATA / IMDG) UN 1993
UN-Nummer
UN 1993
UN-Nummer gemäß angegebener Quelle. Transportklasse und Verpackungsgruppe vor dem Versand in ADR Tabelle A / UN-Modellvorschriften prüfen.
Quelle: Karta SDS sek.14 (kanon zmaterializowany)

🛣️ ADR Straßentransport

Klasse:
Verpackungsgruppe:
Versandbezeichnung:
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🧪 Löslichkeit und Lösungsmittelkompatibilität MolGod_SOLUB_1
Molekül
N-methyl-2-pyrrolidone
Formel
C5H9NO
logP (XLogP3)
-0.50
Masse (g/mol)
99.13
Polarität
Hydrophil (polar)

⚠️ HSP-Schätzung (Literatur / Group Contribution). Richtwerte — ersetzen keine experimentellen Untersuchungen.

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..

Lösungsmittel Compat. Ra Visuell GC-MS HPLC Anwendungen Referenzen
Water (H₂O)miscible35.6
✗ NieA (aqueous) (RP)
buffercell cultureanalyticalextraction (hydrophilic)
Ethanol (EtOH)− Schwach13.4
✗ NieA/B modifier (RP/NP)
extractionspectroscopy (UV-Vis)synthesisHPLC modifier
Methanol (MeOH)− Schwach16.2
✗ NieA/B (RP) (RP)
HPLC (eluent)LC-MSKarl FischerUV-transparent to 205 nm
Acetone+ Gut5.4
✗ NieB modifier (NP)
GC headspacecrystallisationdegreasingsynthesis
Acetonitrile (ACN)+ Gut7.9
✗ NieB (RP) (RP)
HPLC eluent (gold standard)LC-MS (low UV cut-off, 190 nm)peptide analysis
DMSO+ Gut5.1
✗ NieN/A (N/A)
NMR (d6-DMSO)cell biology (cryopreservation)drug deliverysynthesis
THF+ Gut7.1
✗ NieB (NP) (NP)
GPC/SEC (polymer analysis)Grignard synthesisorganometallics
DCM (CH₂Cl₂)+ Gut6.1
✓ TakB (NP) (NP)
extractionNP-HPLCGC-MScrystallisation (anti-solvent)
Chloroform (CHCl₃)~ Mittel9.3
✓ TakN/A (toxic) (N/A)
NMR (CDCl3)lipid extraction (Folch method)NP-TLC
Hexane− Schwach15.5
✓ TakA (NP) (NP)
NP-HPLCoil extraction (lipids)GC-MSTLC (NP)
Toluene− Schwach12.1
✓ TakB (NP) (NP)
NMR (d8-toluene)synthesisazeotropic drying (Dean-Stark)
📚 Wissenschaftliche Referenzen für Lösungsmittel (Chicago Author-Date) — zum Aufklappen klicken

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
Löslichkeitstheorie (angewendet in der Verträglichkeitsvorhersage):
  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 — HSP-Triplett (dD, dP, dH) + Ra-Formel.
  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 — Vollständige tabellarische Sammlung von 250+ Lösungsmitteln (ε, μ, Donizität, Akzeptorzahlen).
  8. PubChem Compound Database — CAS 872-50-4 lookup ↗ — logP (XLogP3), water solubility experimental + predicted.

Vollständige Bibliografie im Akkordeon REFERENZEN (am Ende der Seite) — Chicago Manual of Style 17th ed., Author-Date.

⚗️ Reaktionskompatibilität prüfen MolGod_RXNCOMP_1
1 0 0
Gesundheit: 1/4
Entflammbarkeit: 0/4
Reaktivität: 0/4
Gemäß NFPA 704 / berechnet aus H-Sätzen

Prüfen Sie, ob N-methyl-2-pyrrolidone mit einem anderen Reagenz verträglich ist

📦 Lagerverträglichkeitsmatrix
Acids Regeln Oxidationsmittel Entzündbar Giftig Gazy
Acids
Regeln
Oxidationsmittel
Entzündbar
Giftig
Gazy
✓ Gemeinsame Lagerung möglich · ⚠ Vorsicht · ✗ NICHT zusammen lagern · OSHA Chemical Segregation ↗

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

🧮 Laborrechner (8) MolGod_LABCALC_1
Verdünnung (C₁V₁=C₂V₂)
Molarität (M=n/V)
pH-Puffer (Henderson-Hasselbalch)
Beer-Lambert (A=εcl)
Masse → Mol
Konzentration % → M
ppm → mg/L
Temperatur C↔F↔K

Verifizierte Formeln: IUPAC Gold Book ↗, DOI ↗

📊 Spektroskopische Spektrendatenbanken MolGod_SPECDB_3
📋 Laborprotokoll-Generator MolGod_PROTOCOL_1

Protokoll erstellt auf Grundlage von: GHS SDS, Aldrich Lab Guide ↗

🏷️ Etiketten-Generator (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• Formel: C5H9NO• Masse: 99.13 g/molGEFAHRGHS-GEFAHRENHINWEISE:H360D H335 H315 H319P203Nur für Laborzwecke!Anhui Eapearl Chemical Co., Ltd.12th Floor, Tongguan Number Valley, Tongling, Anhui, China+86 186 5620 1888[email protected]epchems.com
Deskryptory Lipinskiego (struktura)

Drug-Likeness-Radardiagramm (Lipinski Ro5 / Veber). Grüne Zone = Übereinstimmung mit den Kriterien.

Vorhersagedaten — in silico berechnete Eigenschaften (SMILES/RDKit). Sie ersetzen keine klinischen Studien. Nicht zur Arzneimittelbewertung ohne experimentelle Verifizierung verwenden.

MW99.1LogP-0.5HBD0HBA1RotB0TPSA20.3 Ų
✓ Lipinski Ro5✓ Veber✓ Egan✗ Ghose (MW=99, LogP=-0.5)✗ REOS (MW=99)✓ Lead-like Ro3
EigenschaftWertBewertung
Resorption (GI)hoch
BHS-Permeabilitätja (durchdringt)
Bioverfügbarkeit (Daina 2017)
55%
CYP450-ProfilCYP1A2 non-inhibitorCYP2C9 non-inhibitorCYP2C19 non-inhibitorCYP2D6 non-inhibitorCYP3A4 non-inhibitor
PAINS-Warnungen0
Brenk-Warnungen0
pKa (pH 7.4)9 (predicted)
hERG (Kardiotox.)✓ nein
P-gp-Substrat
Ames-Mutagenität✓ nein
DILI (Hepatotox.)
LogS (Wasserlösl.)
Quellen (ADMET-Methodik)
  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 ↗]
  52. Anonymous. 2017. "1-Methyl-2-pyrrolidone." ACS Reagent Chemicals. https://doi.org/10.1021/acsreagents.4227.20160601. [DOI ↗]
  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.)
  55. "Leather. Chemical determination of N-methyl-2-pyrrolidone (NMP) in leather." DOI: 10.3403/30283355u. [DOI ↗]
  56. "Leather. Chemical determination of N-methyl-2-pyrrolidone (NMP) in leather." DOI: 10.3403/30283355. [DOI ↗]
  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 ↗]
  67. Hersey, Anne, et al. 2015. "Chemical databases: curation or integration by user-defined equivalence?" Drug Discovery Today: Technologies 14: 17-24.
  68. 2021. "4-azaindole compounds." [ChEMBL bioactivity primary lit]
  69. 2020. "4-azaindole compounds." [ChEMBL bioactivity primary lit]
  70. Veber, Daniel F., Stephen R. Johnson, Hung-Yuan Cheng, Brian R. Smith, Keith W. Ward, and Kenneth D. Kopple. 2002. "Molecular Properties That Influence the Oral Bioavailability of Drug Candidates." Journal of Medicinal Chemistry 45 (12): 2615-2623.
  71. ECHA. 2024. "REACH Guidance." European Chemicals Agency.
  72. Sridharan, Kannan, Al Banna, Rashed, Husain, Aysha. 2021. "Evaluation of pharmacokinetics of warfarin from validated pharmacokinetic-pharmacodynamic model." ADMET and DMPK. https://doi.org/10.5599/admet.909. [DOI ↗]
  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.
🧪 Assistent zur Lösungsherstellung (Smart Prep) MolGod_PREP_2

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📚 Überblick über die wissenschaftliche Literatur — CAS 872-50-4MolGod_LITHUB_MAIN
⭐ Wichtigste Erkenntnisse (wissenschaftliche Literatur) 12 Publikationen
🏆 CAS 872-50-4 — multi-criteria ranking (W12): 30% Zitierungen · 20% Aktualität · 20% Thema · 15% historisch · 15% Open Access.
  1. #1
    Carlos Ordonez, Marina S. Fonari, Qiang Wei et al. (2016) · Acta Crystallographica Section E: Crystallographic Communications
    Warum es wichtig ist: Open access
    SCORE 5.65 Mechanismus Open Access DOI ↗
  2. #2
    et al. (2015) · The Journal of Physical Chemistry A
    Warum es wichtig ist: Ausgewählt nach einem Multikriterien-Score (Zitierungen + Aktualität + Thema + historisch + OA).
    SCORE 4.8 Analytik Citations: 1 DOI ↗ PubMed ↗
  3. #3
    O.V. Ilyichova, M.J. Scanlon, P.E. Thompson (2020)
    Warum es wichtig ist: Ausgewählt nach einem Multikriterien-Score (Zitierungen + Aktualität + Thema + historisch + OA).
    SCORE 4.6 Mechanismus DOI ↗
  4. #4
    O.V. Ilyichova, M.J. Scanlon, P.E. Thompson (2020)
    Warum es wichtig ist: Ausgewählt nach einem Multikriterien-Score (Zitierungen + Aktualität + Thema + historisch + OA).
    SCORE 4.6 Mechanismus DOI ↗
  5. #5
    Evgeny Bulatov, Dina Boyarskaya, Tatiana Chulkova et al. (2014) · Acta Crystallographica Section E
    Warum es wichtig ist: Open access
    SCORE 4.25 Mechanismus Open Access DOI ↗
  6. #6
    (2022) · Toxicology and industrial health
    Warum es wichtig ist: Ausgewählt nach einem Multikriterien-Score (Zitierungen + Aktualität + Thema + historisch + OA).
    SCORE 3.6 Mechanismus DOI ↗ PubMed ↗
  7. #7
    Xi Li, Youwei Cheng, Ge Peng et al. (2011) · Acta Crystallographica Section E
    Warum es wichtig ist: Open access
    SCORE 3.35 Mechanismus 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
    Warum es wichtig ist: Open access
    SCORE 3.05 Mechanismus Open Access DOI ↗
  9. #9
    Shibata H, Mizuguchi J (2010) · Acta crystallographica. Section E, Structure reports online
    Warum es wichtig ist: Open access
    SCORE 2.25 Mechanismus Open Access DOI ↗ PubMed ↗
  10. #10
    John A. Joule, Mehdi M. Baradarani, Masomeh Aghazadeh et al. (2009) · Acta Crystallographica Section E
    Warum es wichtig ist: Open access
    SCORE 2.25 Mechanismus Open Access DOI ↗
  11. #11
    Yan-Xiong Fang, Hua-Rong Huang, Zhi-Yun Du et al. (2008) · Acta Crystallographica Section E
    Warum es wichtig ist: Open access
    SCORE 2.25 Mechanismus Open Access DOI ↗
  12. #12
    Cilurzo F, Vistoli G, Selmin F et al. (2014) · Molecular pharmaceutics
    Warum es wichtig ist: Ausgewählt nach einem Multikriterien-Score (Zitierungen + Aktualität + Thema + historisch + OA).
    SCORE 2 Mechanismus DOI ↗ PubMed ↗
🔬 HPLC — Methoden und Parameter — CAS 872-50-4MolGod_HPLCHUB_MAIN
📈 HPLC-Gradient — Optimierer (LSS) VORLAGE

Gradient basierend auf PubChem XLogP3 + LSS (Snyder et al. 2010, Kap. 9).

  • Säule: C18
  • Puffer: phosphate
  • Fluss: 1 mL/min
  • logP: -0.5 (PubChem XLogP3)
  • Rampe: 5% → 95% B, 10 min
  • Gesamtanalysenzeit: 23 min
t (min) %A %B flow (mL/min) Kommentar
0 95 5 1 Start (Gleichgewicht)
2 95 5 1 Ende der Anfangshaltezeit
12 5 95 1 Ende der LSS-Rampe
17 5 95 1 Säulenspülung
18 95 5 1 Rückkehr zu init
23 95 5 1 Reäquilibrierung
📚 Wissenschaftliche Referenzen (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

📐 Säulenabmessungen — van-Deemter-Rechner N=12,466

Formel: 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).

Abmessungen150 × 4.6 mm, 5 µm
Theoretische Böden (N)12,466
N bei u_opt12,500
HETP (aktuell)12.032 µm
Min. HETP12 µm
Lineare Geschwindigkeit (u)0.1003 cm/s
u_opt (van Deemter)0.12 cm/s
Gegendruck (ΔP)42.1 bar
Analysenzeit (Totvolumen)2.49 min
📚 Wissenschaftliche Referenzen (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

🧪 Mobile Phase — Kompatibilitätsmatrix MISCHBAR
Komponente Name UV-Cutoff (nm) P' Detektoren
Lösm. Acetonitrile (MeCN) 190 5.8 UV, MS, ELSD, RID, FLD
Lösm. Water 190 10.2 UV, MS, ELSD, RID, FLD
Puffer Phosphate (KH2PO4 / K2HPO4) 195 pH 2.0-3.0 / 6.5-8.0 / 11.0-12.5 MS ✗

Detector: UV — mit beiden Lösungsmitteln kompatibel.

📚 Wissenschaftliche Referenzen (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=...

Vollständiger HPLC-Methodenleitfaden Fachlich begutachtet

Molekülspezifische Szenarien, Fehlerbehebung und Literaturhinweise

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.

Echtes Chemiker-Problem

How to prepare the mobile phase for the first time

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

So lösen wir das

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Die Chemie der mobilen Phase verstehen

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:

Häufig gestellte Fragen

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

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

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

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

Ghost peaks w ostatnim dniu stability

Day 90 stability pull. 6 batch × 2 repeats. W próbce widzę duplikaty peaków z poprzedniego dnia. OOS opened. 4 dni investigation. Root cause: nie pomylony carry-over, tylko buffer NH4HCO3 zostawiony w systemie weekend = bakterie.
Lesson learned (Dr. Tomasz W., PhD pharmaceutical, 2024-08-22):
NIGDY nie zostawiaj buforu w systemie >3 dni. Zawsze flush z 80% ACN/20% H2O przed weekendem. Koszt lekcji: 4 dni pracy + 3 batch release delay.

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.

Häufig gestellte Fragen

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

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

Column Choice Dilemma

Pressure too high — what next?

Pressure rises to 400 bar (max 300 for this column). The system is blaring an alarm. Do you shut the pump down? Yes/no?

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

Häufig gestellte Fragen

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

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

Detection Gotcha

Eksport chromatogramu do raportu

Your boss wants a PNG of the chromatogram for a presentation. You only have ChemStation with a .ch file. How to get from .ch → PNG?

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

Lifetime management w GMP lab

Column after 1200 injections — peak shape degrades. When to replace it? How to document „column worthiness"?

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

Häufig gestellte Fragen

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

Pressure too high — what next?

Pressure rises to 400 bar (max 300 for this column). The system is blaring an alarm. Do you shut the pump down? Yes/no?

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

Forensische Analyse — echte Fehlschlag-Geschichten Gelernte Lektionen

Echte Pannen von Chemikern — was passiert ist, was geholfen hat und was zu vermeiden ist.

10 columns in 2 months — wrong filter

Marta K., QC supervisor, pharma company 2025-02-10 Poziom 4/5
Was ist passiert:

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.

Incorrect integration — publication rejected

Kasia M., PhD Analytical Chemistry, UJ 2025-06-03 Poziom 4/5
Was ist passiert:

Submission to JPBA. Reviewer 2: „Peak at 12.4 min shows manual integration, but baseline slope suggests co-elution". I had to revalidate the whole method. 3 months of delay.

💡 Lekcja:

Manual integration = a red flag for reviewers. Solve CO-ELUTION in methods dev, not in integration. Optimise the gradient instead of force-fitting the peak.

Ask about this method

Hallo — ich bin auf alle Szenarien, FAQ und Literatur zu dieser Methode trainiert. Fragen Sie mich alles.

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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.
2-Ethylhexanoic Acid
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Ethylene glycol diacetate
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Propyl Acetate
Ta sama kategoria · Ta sama kategoria produktu
Ethyl acetate
Ta sama kategoria · Ta sama kategoria produktu
Propylene glycol monomethyl ether acetate (PMA)
Ta sama kategoria · Ta sama kategoria produktu
📄 Analysenzertifikate (CoA) CAS 872-50-4 keine MolGod_COA_2

Keine Zertifikate für dieses Produkt in der Datenbank.

📚 Wissenschaftliche Referenzen (Chicago Author-Date) — zum Aufklappen klicken

Standards für Chargenmanagement und Laborzertifizierung — 13 unabhängige Quellen (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. [Link ↗] — 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. [Link ↗] — 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. [Link ↗] — 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. [Link ↗] — Source for batch shelf-life and retest dating
  5. International Council for Harmonisation (ICH). 2006. "ICH Q3A(R2): Impurities in New Drug Substances." ICH. [Link ↗]
  6. International Council for Harmonisation (ICH). 1999. "ICH Q6A: Specifications for New Drug Substances and Products." ICH. [Link ↗] — CoA acceptance-criteria specification standard
  7. International Council for Harmonisation (ICH). 2008. "ICH Q10: Pharmaceutical Quality System." ICH. [Link ↗]
  8. U.S. Food and Drug Administration. 2024. "21 CFR Part 211: Current Good Manufacturing Practice for Finished Pharmaceuticals." US Code of Federal Regulations. [Link ↗] — US legal mandate (Subpart J — Records and Reports)
  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. [Link ↗]
  10. United States Pharmacopeial Convention. 2024. "United States Pharmacopeia and National Formulary, USP 47-NF 42." USP. [Link ↗]
  11. European Pharmacopoeia Commission. 2024. "European Pharmacopoeia 11th Edition." Council of Europe — EDQM. [Link ↗]
  12. Pharmaceutical Inspection Co-operation Scheme (PIC/S). 2021. "Guide to Good Manufacturing Practice for Medicinal Products PE 009-15." PIC/S Secretariat, Geneva. [Link ↗] — Cross-recognized GMP for 54 inspectorates worldwide
  13. International Pharmaceutical Excipients Council (IPEC) and Pharmaceutical Quality Group (PQG). 2017. "Joint IPEC-PQG Good Manufacturing Practices Guide for Pharmaceutical Excipients." IPEC-Americas. [Link ↗] — Excipient-grade CoA standard for non-API ingredients
☣️ Toxizität (LD50 / LC50) GHS Kat. 5 — Sehr niedrigMolGod_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)

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

LD50/LC50-Daten dienen nur zur Orientierung; sie ersetzen weder das Sicherheitsdatenblatt (SDS) noch eine toxikologische Expertenbewertung. GHS-Einstufung für den oralen Weg (mg/kg bw) gemäß UN GHS, 10. Rev. 2023, Anhang 1 §3.1.1.

Bibliografie (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).
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📚 REFERENZEN (Gesammelte Bibliografie, Chicago Author-Date) 121 Einträge

Alle wissenschaftlichen Quellen, die in den Akkordeons oben für CAS 872-50-4 zitiert werden.Format: Chicago Manual of Style, 17. Aufl., Autor-Datum-System.

🗄️ Wissenschaftliche Datenbanken

  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.

📐 Standards / Richtlinien

  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.

📖 Bücher

  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.

📄 Wissenschaftliche Artikel (peer-reviewed)

  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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