4-amino-N-(pyridin-3-yl)benzamide

• ChemBase ID: 123524
• Molecular Formular: C12H11N3O
• Molecular Mass: 213.23524
• Monoisotopic Mass: 213.09021199
• SMILES: C(=O)(Nc1cnccc1)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)C(=O)Nc1cccnc1
• InChI: InChI=1S/C12H11N3O/c13-10-5-3-9(4-6-10)12(16)15-11-2-1-7-14-8-11/h1-8H,13H2,(H,15,16)
• InChIKey: WCXIIJKFSVCDPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(pyridin-3-yl)benzamide
• IUPAC Traditional name: 4-amino-N-(pyridin-3-yl)benzamide
• Synonyms: 4-amino-N-(pyridin-3-yl)benzamide; 4-amino-N-3-pyridinylbenzamide; 4-amino-N-pyridin-3-ylbenzamide

Database IDs

• CAS Number: 13160-59-3
• MDL Number: MFCD09046746
• PubChem SID: 162217877
• PubChem CID: 215946

CALCULATED PROPERTIES

• Acid pKa: 11.677181
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9901215
• LogD (pH = 7.4): 1.0181606
• Log P: 1.0185323
• Molar Refractivity: 64.135 cm^3
• Polarizability: 23.175507 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212 - 214°C
• Hydrophobicity(logP): 1.074

Product Information

• Purity: 95%