2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethan-1-amine dihydrochloride

• ChemBase ID: 813378
• Molecular Formular: C9H12Cl3N3
• Molecular Mass: 268.57068
• Monoisotopic Mass: 267.00968044
• SMILES: Cl.Cl.NCCc1[nH]c2c(n1)cc(cc2)Cl
• Canonical SMILES: NCCc1nc2c([nH]1)ccc(c2)Cl.Cl.Cl
• InChI: InChI=1S/C9H10ClN3.2ClH/c10-6-1-2-7-8(5-6)13-9(12-7)3-4-11;;/h1-2,5H,3-4,11H2,(H,12,13);2*1H
• InChIKey: SEOYUNGLAMIHQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethan-1-amine dihydrochloride
• IUPAC Traditional name: 2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethanamine dihydrochloride
• Synonyms: 2-(5-CHLORO-1H-BENZOIMIDAZOL-2-YL)-ETHYLAMINE DIHYDROCHLORIDE

Database IDs

• CAS Number: 91003-86-0

CALCULATED PROPERTIES

• Log P: 1.2994963
• Molar Refractivity: 52.2731 cm^3
• Polarizability: 21.64027 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 12.339575
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9212753
• LogD (pH = 7.4): -0.90385354

PROPERTIES

Product Information

• Purity: 98%