[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methanamine dihydrochloride

• ChemBase ID: 270515
• Molecular Formular: C13H14Cl2N4
• Molecular Mass: 297.18306
• Monoisotopic Mass: 296.05955183
• SMILES: n1(c2c(CN)cccn2)cnc2c1cccc2.Cl.Cl
• Canonical SMILES: NCc1cccnc1n1cnc2c1cccc2.Cl.Cl
• InChI: InChI=1S/C13H12N4.2ClH/c14-8-10-4-3-7-15-13(10)17-9-16-11-5-1-2-6-12(11)17;;/h1-7,9H,8,14H2;2*1H
• InChIKey: XQUGLOUMVSITSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methanamine dihydrochloride
• IUPAC Traditional name: [2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methanamine dihydrochloride
• Synonyms: [2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methanamine dihydrochloride

Database IDs

• MDL Number: MFCD17480411
• PubChem SID: 164326425
• PubChem CID: 50988410

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.210793
• LogD (pH = 7.4): -0.79564255
• Log P: 1.2585
• Molar Refractivity: 76.5921 cm^3
• Polarizability: 26.765776 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.249

Product Information

• Purity: 95%