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

• ChemBase ID: 258659
• Molecular Formular: C13H13N3O
• Molecular Mass: 227.26182
• Monoisotopic Mass: 227.10586205
• SMILES: C(=O)(NCc1ncccc1)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C13H13N3O/c14-11-5-3-4-10(8-11)13(17)16-9-12-6-1-2-7-15-12/h1-8H,9,14H2,(H,16,17)
• InChIKey: ZFJSJMYRFIQJOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09734296
• PubChem SID: 164314569
• PubChem CID: 16787536

CALCULATED PROPERTIES

• Acid pKa: 14.979883
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7871591
• LogD (pH = 7.4): 0.80665505
• Log P: 0.8069088
• Molar Refractivity: 66.667 cm^3
• Polarizability: 24.832697 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 0.425

Product Information

• Purity: 95%