[6-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methanamine

• ChemBase ID: 265316
• Molecular Formular: C13H12N4
• Molecular Mass: 224.26118
• Monoisotopic Mass: 224.1061964
• SMILES: n1(cnc2c1cccc2)c1ncc(cc1)CN
• Canonical SMILES: NCc1ccc(nc1)n1cnc2c1cccc2
• InChI: InChI=1S/C13H12N4/c14-7-10-5-6-13(15-8-10)17-9-16-11-3-1-2-4-12(11)17/h1-6,8-9H,7,14H2
• InChIKey: MECNWPUYNNZCLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methanamine
• IUPAC Traditional name: [6-(1,3-benzodiazol-1-yl)pyridin-3-yl]methanamine
• Synonyms: [6-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methanamine

Database IDs

• MDL Number: MFCD09734576
• PubChem SID: 164321226
• PubChem CID: 16787807

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.152947
• LogD (pH = 7.4): -0.59446466
• Log P: 1.2585
• Molar Refractivity: 76.5921 cm^3
• Polarizability: 26.764505 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 1.249

Product Information

• Purity: 95%