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

• ChemBase ID: 124145
• Molecular Formular: C12H11N3O
• Molecular Mass: 213.23524
• Monoisotopic Mass: 213.09021199
• SMILES: C(=O)(Nc1ncccc1)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)C(=O)Nc1ccccn1
• InChI: InChI=1S/C12H11N3O/c13-10-5-3-4-9(8-10)12(16)15-11-6-1-2-7-14-11/h1-8H,13H2,(H,14,15,16)
• InChIKey: HWVCEQRVFSOTRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(pyridin-2-yl)benzamide
• IUPAC Traditional name: 3-amino-N-(pyridin-2-yl)benzamide
• Synonyms: 3-amino-N-(pyridin-2-yl)benzamide

Database IDs

• MDL Number: MFCD00455145
• PubChem SID: 162218498
• PubChem CID: 577580

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 10.453325
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6110389
• LogD (pH = 7.4): 1.6125972
• Log P: 1.6129898
• Molar Refractivity: 64.4485 cm^3
• Polarizability: 23.178822 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 1.074

Product Information

• Purity: 95%