N-(2-chloroethyl)-1H-1,3-benzodiazol-2-amine hydrochloride

• ChemBase ID: 55873
• Molecular Formular: C9H11Cl2N3
• Molecular Mass: 232.10974
• Monoisotopic Mass: 231.03300273
• SMILES: c1(nc2c([nH]1)cccc2)NCCCl.Cl
• Canonical SMILES: ClCCNc1nc2c([nH]1)cccc2.Cl
• InChI: InChI=1S/C9H10ClN3.ClH/c10-5-6-11-9-12-7-3-1-2-4-8(7)13-9;/h1-4H,5-6H2,(H2,11,12,13);1H
• InChIKey: PBTXQPLGWYDSPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloroethyl)-1H-1,3-benzodiazol-2-amine hydrochloride
• IUPAC Traditional name: N-(2-chloroethyl)-1H-1,3-benzodiazol-2-amine hydrochloride
• Synonyms: N-(2-Chloroethyl)-1H-benzimidazol-2-amine hydrochloride; N-(2-chloroethyl)-1H-benzo[d]imidazol-2-amine hydrochloride

Database IDs

• CAS Number: 84797-54-6
• MDL Number: MFCD16606014
• PubChem SID: 162060636
• PubChem CID: 13077468

CALCULATED PROPERTIES

• Acid pKa: 12.424882
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9177956
• LogD (pH = 7.4): 1.949802
• Log P: 2.081022
• Molar Refractivity: 53.9789 cm^3
• Polarizability: 21.27157 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Salt Data: HCl