4-amino-N-(pyridin-2-yl)benzamide

• ChemBase ID: 55969
• Molecular Formular: C12H11N3O
• Molecular Mass: 213.23524
• Monoisotopic Mass: 213.09021199
• SMILES: C(=O)(Nc1ncccc1)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)C(=O)Nc1ccccn1
• InChI: InChI=1S/C12H11N3O/c13-10-6-4-9(5-7-10)12(16)15-11-3-1-2-8-14-11/h1-8H,13H2,(H,14,15,16)
• InChIKey: GBYNWLIJDNPFRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(pyridin-2-yl)benzamide
• IUPAC Traditional name: 4-aminobenzamidopyridine
• Synonyms: 4-Amino-N-pyridin-2-ylbenzamide

Database IDs

• CAS Number: 7467-42-7
• MDL Number: MFCD00454678
• PubChem SID: 162060732
• PubChem CID: 81976

CALCULATED PROPERTIES

• Acid pKa: 10.899948
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6115913
• LogD (pH = 7.4): 1.6128405
• Log P: 1.6129898
• Molar Refractivity: 64.4485 cm^3
• Polarizability: 23.178032 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false