(6-chloro-1H-1,3-benzodiazol-2-yl)methanamine dihydrochloride

• ChemBase ID: 24031
• Molecular Formular: C8H10Cl3N3
• Molecular Mass: 254.5441
• Monoisotopic Mass: 252.99403038
• SMILES: c12c(nc([nH]1)CN)cc(cc2)Cl.Cl.Cl
• Canonical SMILES: NCc1nc2c([nH]1)ccc(c2)Cl.Cl.Cl
• InChI: InChI=1S/C8H8ClN3.2ClH/c9-5-1-2-6-7(3-5)12-8(4-10)11-6;;/h1-3H,4,10H2,(H,11,12);2*1H
• InChIKey: CGQMTBSKRULBBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-chloro-1H-1,3-benzodiazol-2-yl)methanamine dihydrochloride; (5-chloro-1H-1,3-benzodiazol-2-yl)methanamine dihydrochloride
• IUPAC Traditional name: (5-chloro-3H-1,3-benzodiazol-2-yl)methanamine dihydrochloride; (5-chloro-1H-1,3-benzodiazol-2-yl)methanamine dihydrochloride
• Synonyms: 1-(6-Chloro-1H-benzimidazol-2-yl)methanamine dihydrochloride; C-(5-Chloro-1H-benzoimidazol-2-yl)-methylamine dihydrochloride

Database IDs

• MDL Number: MFCD09997607; MFCD08448228
• PubChem SID: 160987338
• PubChem CID: 22013938

CALCULATED PROPERTIES

• Acid pKa: 11.128987
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4102746
• LogD (pH = 7.4): 0.27677214
• Log P: 1.0624835
• Molar Refractivity: 47.5737 cm^3
• Polarizability: 19.874998 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

• Empirical Formula (Hill Notation): C8H10Cl3N3

DETAILS

Sigma Aldrich - CBR00688

Other Notes
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Legal Information
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