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

• ChemBase ID: 120878
• Molecular Formular: C9H13Cl2N3
• Molecular Mass: 234.12562
• Monoisotopic Mass: 233.04865279
• SMILES: n1cn(c2c1cccc2)CCN.Cl.Cl
• Canonical SMILES: NCCn1cnc2c1cccc2.Cl.Cl
• InChI: InChI=1S/C9H11N3.2ClH/c10-5-6-12-7-11-8-3-1-2-4-9(8)12;;/h1-4,7H,5-6,10H2;2*1H
• InChIKey: RTAMHXUTJPUCSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12912823
• PubChem SID: 162215231
• PubChem CID: 22257876

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.616836
• LogD (pH = 7.4): -1.5353575
• Log P: 0.68619627
• Molar Refractivity: 47.815 cm^3
• Polarizability: 19.824724 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 282 - 284°C
• Hydrophobicity(logP): 0.828

Product Information

• Purity: 95%
• Salt Data: 2 HCl