3-methylpyridine-2-carboxamide

• ChemBase ID: 88371
• Molecular Formular: C7H8N2O
• Molecular Mass: 136.15122
• Monoisotopic Mass: 136.06366289
• SMILES: n1c(c(ccc1)C)C(=O)N
• Canonical SMILES: NC(=O)c1ncccc1C
• InChI: InChI=1S/C7H8N2O/c1-5-3-2-4-9-6(5)7(8)10/h2-4H,1H3,(H2,8,10)
• InChIKey: AIOUQYUFHADEHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylpyridine-2-carboxamide
• IUPAC Traditional name: 3-methylpyridine-2-carboxamide
• Synonyms: 2-Carbamoyl-3-methylpyridine; 3-Methylpyridine-2-carboxamide

Database IDs

• CAS Number: 937648-82-3
• PubChem SID: 162075331
• PubChem CID: 16641023

CALCULATED PROPERTIES

• Acid pKa: 14.499481
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5054208
• LogD (pH = 7.4): 0.50548464
• Log P: 0.5054854
• Molar Refractivity: 37.6487 cm^3
• Polarizability: 14.042758 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