2-benzyl-1H-1,3-benzodiazol-5-amine dihydrochloride

• ChemBase ID: 30287
• Molecular Formular: C14H15Cl2N3
• Molecular Mass: 296.195
• Monoisotopic Mass: 295.06430286
• SMILES: n1c([nH]c2c1cc(N)cc2)Cc1ccccc1.Cl.Cl
• Canonical SMILES: Nc1ccc2c(c1)nc([nH]2)Cc1ccccc1.Cl.Cl
• InChI: InChI=1S/C14H13N3.2ClH/c15-11-6-7-12-13(9-11)17-14(16-12)8-10-4-2-1-3-5-10;;/h1-7,9H,8,15H2,(H,16,17);2*1H
• InChIKey: NODDWDFHKNIUHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-1H-1,3-benzodiazol-5-amine dihydrochloride
• IUPAC Traditional name: 2-benzyl-1H-1,3-benzodiazol-5-amine dihydrochloride
• Synonyms: 2-Benzyl-1H-benzoimidazol-5-ylamine dihydrochloride

Database IDs

• MDL Number: MFCD11506427
• PubChem SID: 160993594
• PubChem CID: 46736382

CALCULATED PROPERTIES

• Acid pKa: 13.195348
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.08387
• LogD (pH = 7.4): 2.1122732
• Log P: 2.3879826
• Molar Refractivity: 68.8315 cm^3
• Polarizability: 27.204466 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false