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

• ChemBase ID: 23977
• Molecular Formular: C14H15Cl2N3
• Molecular Mass: 296.195
• Monoisotopic Mass: 295.06430286
• SMILES: n1(cnc2c1ccc(c2)N)Cc1ccccc1.Cl.Cl
• Canonical SMILES: Nc1ccc2c(c1)ncn2Cc1ccccc1.Cl.Cl
• InChI: InChI=1S/C14H13N3.2ClH/c15-12-6-7-14-13(8-12)16-10-17(14)9-11-4-2-1-3-5-11;;/h1-8,10H,9,15H2;2*1H
• InChIKey: UXEDVXRRQQZSDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997571
• PubChem SID: 160987284
• PubChem CID: 46735908

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5112219
• LogD (pH = 7.4): 2.2312164
• Log P: 2.3787272
• Molar Refractivity: 69.1782 cm^3
• Polarizability: 27.205345 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false