5-methylpyridine-3-carboxamide

• ChemBase ID: 235542
• Molecular Formular: C7H8N2O
• Molecular Mass: 136.15122
• Monoisotopic Mass: 136.06366289
• SMILES: c1(C(=O)N)cc(cnc1)C
• Canonical SMILES: Cc1cc(cnc1)C(=O)N
• InChI: InChI=1S/C7H8N2O/c1-5-2-6(7(8)10)4-9-3-5/h2-4H,1H3,(H2,8,10)
• InChIKey: BCCUXBGEPLKSEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylpyridine-3-carboxamide
• IUPAC Traditional name: 5-methylpyridine-3-carboxamide
• Synonyms: 5-Methylpyridine-3-carboxamide; 5-Methylnicotinamide; 5-methylpyridine-3-carboxamide; 5-甲基烟酰氨

Database IDs

• CAS Number: 70-57-5
• EC Number: 000-000-0
• MDL Number: MFCD05664041
• Beilstein Number: 4962976
• PubChem SID: 164291452
• PubChem CID: 65560

CALCULATED PROPERTIES

• Acid pKa: 13.47738
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.10378019
• LogD (pH = 7.4): 0.11943129
• Log P: 0.119635075
• Molar Refractivity: 38.0207 cm^3
• Polarizability: 14.037297 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166-168°C; 167 - 169°C
• Hydrophobicity(logP): 0.293

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%