N-(2-aminophenyl)pyridine-3-carboxamide

• ChemBase ID: 14163
• Molecular Formular: C12H11N3O
• Molecular Mass: 213.23524
• Monoisotopic Mass: 213.09021199
• SMILES: c1(NC(=O)c2cccnc2)c(cccc1)N
• Canonical SMILES: O=C(c1cccnc1)Nc1ccccc1N
• InChI: InChI=1S/C12H11N3O/c13-10-5-1-2-6-11(10)15-12(16)9-4-3-7-14-8-9/h1-8H,13H2,(H,15,16)
• InChIKey: CEZRXCCXPZWXNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminophenyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-(2-aminophenyl)pyridine-3-carboxamide
• Synonyms: N-(2-Amino-phenyl)-nicotinamide

Database IDs

• CAS Number: 436089-31-5
• MDL Number: MFCD02585710
• PubChem SID: 160977470
• PubChem CID: 1133083

CALCULATED PROPERTIES

• Acid pKa: 11.543199
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0126126
• LogD (pH = 7.4): 1.0184276
• Log P: 1.0185323
• Molar Refractivity: 64.135 cm^3
• Polarizability: 23.178358 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