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

• ChemBase ID: 265856
• Molecular Formular: C13H13N3O
• Molecular Mass: 227.26182
• Monoisotopic Mass: 227.10586205
• SMILES: c1(C(=O)NCc2cnccc2)c(N)cccc1
• Canonical SMILES: O=C(c1ccccc1N)NCc1cccnc1
• InChI: InChI=1S/C13H13N3O/c14-12-6-2-1-5-11(12)13(17)16-9-10-4-3-7-15-8-10/h1-8H,9,14H2,(H,16,17)
• InChIKey: VQCAHUSKECKWPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1214-48-8
• MDL Number: MFCD00118372
• PubChem SID: 164321766
• PubChem CID: 2803192

CALCULATED PROPERTIES

• Acid pKa: 15.314349
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3022143
• LogD (pH = 7.4): 1.3744146
• Log P: 1.3754369
• Molar Refractivity: 67.1892 cm^3
• Polarizability: 24.832932 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): 1.025

Product Information

• Purity: 95%