N-(4-aminophenyl)pyridine-3-carboxamide

• ChemBase ID: 14157
• Molecular Formular: C12H11N3O
• Molecular Mass: 213.23524
• Monoisotopic Mass: 213.09021199
• SMILES: c1(C(=O)Nc2ccc(cc2)N)cccnc1
• Canonical SMILES: Nc1ccc(cc1)NC(=O)c1cccnc1
• InChI: InChI=1S/C12H11N3O/c13-10-3-5-11(6-4-10)15-12(16)9-2-1-7-14-8-9/h1-8H,13H2,(H,15,16)
• InChIKey: PYIOLOFFPBBNGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-aminophenyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-(4-aminophenyl)pyridine-3-carboxamide
• Synonyms: N-(4-Amino-phenyl)-nicotinamide; N-(4-aminophenyl)nicotinamide

Database IDs

• CAS Number: 19060-64-1
• MDL Number: MFCD02585681
• PubChem SID: 160977464
• PubChem CID: 1133063

CALCULATED PROPERTIES

• Acid pKa: 12.152722
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0071017
• LogD (pH = 7.4): 1.0183867
• Log P: 1.0185323
• Molar Refractivity: 64.135 cm^3
• Polarizability: 23.176632 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