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

• ChemBase ID: 45513
• Molecular Formular: C12H11N3O
• Molecular Mass: 213.23524
• Monoisotopic Mass: 213.09021199
• SMILES: C(=O)(c1cnccc1)Nc1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)NC(=O)c1cccnc1
• InChI: InChI=1S/C12H11N3O/c13-10-4-1-5-11(7-10)15-12(16)9-3-2-6-14-8-9/h1-8H,13H2,(H,15,16)
• InChIKey: AOFYAWXZEPQFIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 63556-12-7
• MDL Number: MFCD09045986
• PubChem SID: 162050276
• PubChem CID: 16773629

CALCULATED PROPERTIES

• Acid pKa: 12.412728
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.007004
• LogD (pH = 7.4): 1.0183855
• Log P: 1.0185323
• Molar Refractivity: 64.135 cm^3
• Polarizability: 23.177757 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 0.67

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%