N-(2-aminophenyl)pyridine-4-carboxamide

• ChemBase ID: 14162
• Molecular Formular: C12H11N3O
• Molecular Mass: 213.23524
• Monoisotopic Mass: 213.09021199
• SMILES: c1(NC(=O)c2ccncc2)c(cccc1)N
• Canonical SMILES: O=C(c1ccncc1)Nc1ccccc1N
• InChI: InChI=1S/C12H11N3O/c13-10-3-1-2-4-11(10)15-12(16)9-5-7-14-8-6-9/h1-8H,13H2,(H,15,16)
• InChIKey: QBPHVELTLHFPNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminophenyl)pyridine-4-carboxamide
• IUPAC Traditional name: N-(2-aminophenyl)pyridine-4-carboxamide
• Synonyms: N-(2-aminophenyl)pyridine-4-carboxamide; N-(2-Amino-phenyl)-isonicotinamide

Database IDs

• CAS Number: 105101-25-5
• MDL Number: MFCD02585709
• PubChem SID: 160977469
• PubChem CID: 1133081

CALCULATED PROPERTIES

• Acid pKa: 11.7750025
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0163003
• LogD (pH = 7.4): 1.0184866
• Log P: 1.0185323
• Molar Refractivity: 64.135 cm^3
• Polarizability: 23.178343 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 0.67

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%