N-(pyridin-3-ylmethyl)-1H-1,3-benzodiazol-2-amine

• ChemBase ID: 283001
• Molecular Formular: C13H12N4
• Molecular Mass: 224.26118
• Monoisotopic Mass: 224.1061964
• SMILES: c1(nc2c([nH]1)cccc2)NCc1cnccc1
• Canonical SMILES: c1ccc(cn1)CNc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C13H12N4/c1-2-6-12-11(5-1)16-13(17-12)15-9-10-4-3-7-14-8-10/h1-8H,9H2,(H2,15,16,17)
• InChIKey: MBHCMZWEOUBOFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-3-ylmethyl)-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: N-(pyridin-3-ylmethyl)-1H-1,3-benzodiazol-2-amine
• Synonyms: N-(pyridin-3-ylmethyl)-1H-1,3-benzodiazol-2-amine

Database IDs

• MDL Number: MFCD09259153
• PubChem SID: 180668532
• PubChem CID: 12579889

CALCULATED PROPERTIES

• Acid pKa: 12.401552
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6986039
• LogD (pH = 7.4): 1.797185
• Log P: 1.9233328
• Molar Refractivity: 67.0913 cm^3
• Polarizability: 26.344852 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 1.987

Product Information

• Purity: 95%