6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 6959
• Molecular Formular: C7H6N2O
• Molecular Mass: 134.13534
• Monoisotopic Mass: 134.04801282
• SMILES: O=c1c(C#N)ccc([nH]1)C
• Canonical SMILES: Cc1ccc(c(=O)[nH]1)C#N
• InChI: InChI=1S/C7H6N2O/c1-5-2-3-6(4-8)7(10)9-5/h2-3H,1H3,(H,9,10)
• InChIKey: FIMGYEKEYXUTGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 6-methyl-2-oxo-1H-pyridine-3-carbonitrile
• Synonyms: 3-Cyano-6-methyl-2-pyridone; 3-CYANO-6-METHYL-2(1)-PYRIDONE; 1,2-Dihydro-6-methyl-2-oxo-3-pyridinecarbonitrile; 3-Cyano-6-methyl-2(1H)-pyridinone; 6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile; 1,2-二氢-6-甲基-2-氧代-3-氰基吡啶; 3-氰基-6-甲基-2(1H)-吡啶酮

Database IDs

• CAS Number: 4241-27-4
• EC Number: 224-202-5
• MDL Number: MFCD00006013
• PubChem SID: 24856795; 160970266
• PubChem CID: 77919

CALCULATED PROPERTIES

• Acid pKa: 7.6876187
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.028304297
• LogD (pH = 7.4): -0.124997385
• Log P: 0.030793233
• Molar Refractivity: 38.918 cm^3
• Polarizability: 13.478181 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 292-294°C(dec); 293-295 °C(lit.); 298 - 300°C
• Partition Coefficient: 0.322
• Hydrophobicity(logP): -0.185

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C7H6N2O

DETAILS

MP Biomedicals - 05201925

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 278246

Packaging
5 g in glass bottle