N-(4-amino-2-methylphenyl)pyridine-3-carboxamide

• ChemBase ID: 45522
• Molecular Formular: C13H13N3O
• Molecular Mass: 227.26182
• Monoisotopic Mass: 227.10586205
• SMILES: C(=O)(Nc1c(cc(N)cc1)C)c1cnccc1
• Canonical SMILES: Nc1ccc(c(c1)C)NC(=O)c1cccnc1
• InChI: InChI=1S/C13H13N3O/c1-9-7-11(14)4-5-12(9)16-13(17)10-3-2-6-15-8-10/h2-8H,14H2,1H3,(H,16,17)
• InChIKey: PPCHYXWGCMFNRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-2-methylphenyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-(4-amino-2-methylphenyl)pyridine-3-carboxamide
• Synonyms: N-(4-Amino-2-methylphenyl)nicotinamide

Database IDs

• MDL Number: MFCD09045023
• PubChem SID: 162050285
• PubChem CID: 16772698

CALCULATED PROPERTIES

• Acid pKa: 12.257828
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5151383
• LogD (pH = 7.4): 1.531733
• Log P: 1.5319536
• Molar Refractivity: 69.1762 cm^3
• Polarizability: 24.941813 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false