4-methylpyridine-3-carboxamide

• ChemBase ID: 84522
• Molecular Formular: C7H8N2O
• Molecular Mass: 136.15122
• Monoisotopic Mass: 136.06366289
• SMILES: O=C(c1c(ccnc1)C)N
• Canonical SMILES: NC(=O)c1cnccc1C
• InChI: InChI=1S/C7H8N2O/c1-5-2-3-9-4-6(5)7(8)10/h2-4H,1H3,(H2,8,10)
• InChIKey: SXKLOQCGXUTBNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylpyridine-3-carboxamide
• IUPAC Traditional name: 4-methylpyridine-3-carboxamide
• Synonyms: 4-Methylpyridine-3-carboxamide; 4-Methylnicotinamide

Database IDs

• CAS Number: 7250-52-4
• MDL Number: MFCD00234322
• PubChem SID: 162071638
• PubChem CID: 95692

CALCULATED PROPERTIES

• Acid pKa: 13.706439
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.07074479
• LogD (pH = 7.4): 0.11897531
• Log P: 0.119635075
• Molar Refractivity: 38.0207 cm^3
• Polarizability: 14.036321 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Store under Argon