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

• ChemBase ID: 45371
• Molecular Formular: C12H11N3O
• Molecular Mass: 213.23524
• Monoisotopic Mass: 213.09021199
• SMILES: C(=O)(Nc1cc(N)ccc1)c1ccncc1
• Canonical SMILES: Nc1cccc(c1)NC(=O)c1ccncc1
• InChI: InChI=1S/C12H11N3O/c13-10-2-1-3-11(8-10)15-12(16)9-4-6-14-7-5-9/h1-8H,13H2,(H,15,16)
• InChIKey: IFZUSOBLKLWQIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminophenyl)pyridine-4-carboxamide
• IUPAC Traditional name: N-(3-aminophenyl)pyridine-4-carboxamide
• Synonyms: N-(3-Aminophenyl)isonicotinamide

Database IDs

• MDL Number: MFCD00626063
• PubChem SID: 162050134
• PubChem CID: 8566606

CALCULATED PROPERTIES

• Acid pKa: 12.644195
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0106819
• LogD (pH = 7.4): 1.0184301
• Log P: 1.0185323
• Molar Refractivity: 64.135 cm^3
• Polarizability: 23.177736 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 0.67

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%