N-(4-amino-2-methylphenyl)pyridine-4-carboxamide

• ChemBase ID: 45379
• Molecular Formular: C13H13N3O
• Molecular Mass: 227.26182
• Monoisotopic Mass: 227.10586205
• SMILES: C(=O)(Nc1c(cc(N)cc1)C)c1ccncc1
• Canonical SMILES: Nc1ccc(c(c1)C)NC(=O)c1ccncc1
• InChI: InChI=1S/C13H13N3O/c1-9-8-11(14)2-3-12(9)16-13(17)10-4-6-15-7-5-10/h2-8H,14H2,1H3,(H,16,17)
• InChIKey: OOVQOCISTLOJHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-2-methylphenyl)pyridine-4-carboxamide
• IUPAC Traditional name: N-(4-amino-2-methylphenyl)pyridine-4-carboxamide
• Synonyms: N-(4-Amino-2-methylphenyl)isonicotinamide

Database IDs

• MDL Number: MFCD09048100
• PubChem SID: 162050142
• PubChem CID: 16775665

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 12.489611
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5180893
• LogD (pH = 7.4): 1.531773
• Log P: 1.5319536
• Molar Refractivity: 69.1762 cm^3
• Polarizability: 24.941792 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false