1-(1H-1,3-benzodiazol-2-yl)ethan-1-amine dihydrochloride

• ChemBase ID: 11162
• Molecular Formular: C9H13Cl2N3
• Molecular Mass: 234.12562
• Monoisotopic Mass: 233.04865279
• SMILES: n1c([nH]c2c1cccc2)C(N)C.Cl.Cl
• Canonical SMILES: CC(c1nc2c([nH]1)cccc2)N.Cl.Cl
• InChI: InChI=1S/C9H11N3.2ClH/c1-6(10)9-11-7-4-2-3-5-8(7)12-9;;/h2-6H,10H2,1H3,(H,11,12);2*1H
• InChIKey: JVEWMMVTBRJLKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,3-benzodiazol-2-yl)ethan-1-amine dihydrochloride
• IUPAC Traditional name: 1-(1H-1,3-benzodiazol-2-yl)ethanamine dihydrochloride
• Synonyms: 1-(1H-Benzoimidazol-2-yl)-ethylamine dihydrochloride; 1-(1H-benzo[d]imidazol-2-yl)ethanamine dihydrochloride

Database IDs

• MDL Number: MFCD06799786
• PubChem SID: 160974469
• PubChem CID: 17325475

CALCULATED PROPERTIES

• Acid pKa: 11.417872
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6076069
• LogD (pH = 7.4): 0.031311583
• Log P: 1.0272031
• Molar Refractivity: 47.2628 cm^3
• Polarizability: 19.90794 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Salt Data: 2 HCl