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

• ChemBase ID: 123529
• Molecular Formular: C12H11N3O
• Molecular Mass: 213.23524
• Monoisotopic Mass: 213.09021199
• SMILES: C(=O)(Nc1cnccc1)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)C(=O)Nc1cccnc1
• InChI: InChI=1S/C12H11N3O/c13-10-4-1-3-9(7-10)12(16)15-11-5-2-6-14-8-11/h1-8H,13H2,(H,15,16)
• InChIKey: ROXMEGSVJDLDHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 25844-48-8
• MDL Number: MFCD09043704
• PubChem SID: 162217882
• PubChem CID: 12109483

CALCULATED PROPERTIES

• Acid pKa: 11.230623
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9896048
• LogD (pH = 7.4): 1.018154
• Log P: 1.0185323
• Molar Refractivity: 64.135 cm^3
• Polarizability: 23.176298 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true