(5-methyl-1H-1,3-benzodiazol-2-yl)methanamine dihydrochloride

• ChemBase ID: 31006
• Molecular Formular: C9H13Cl2N3
• Molecular Mass: 234.12562
• Monoisotopic Mass: 233.04865279
• SMILES: n1c([nH]c2c1cc(cc2)C)CN.Cl.Cl
• Canonical SMILES: NCc1nc2c([nH]1)ccc(c2)C.Cl.Cl
• InChI: InChI=1S/C9H11N3.2ClH/c1-6-2-3-7-8(4-6)12-9(5-10)11-7;;/h2-4H,5,10H2,1H3,(H,11,12);2*1H
• InChIKey: GDCRCUYTZAWIJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-methyl-1H-1,3-benzodiazol-2-yl)methanamine dihydrochloride
• IUPAC Traditional name: (5-methyl-1H-1,3-benzodiazol-2-yl)methanamine dihydrochloride
• Synonyms: (5-methyl-1H-benzo[d]imidazol-2-yl)methanamine dihydrochloride; 1-(5-Methyl-1H-benzimidazol-2-yl)methanamine dihydrochloride; C-(5-Methyl-1H-benzoimidazol-2-yl)-methylamine dihydrochloride

Database IDs

• MDL Number: MFCD08787906
• PubChem SID: 160994313
• PubChem CID: 13224696

CALCULATED PROPERTIES

• Acid pKa: 11.760938
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5057496
• LogD (pH = 7.4): 0.18178503
• Log P: 0.9718603
• Molar Refractivity: 47.8101 cm^3
• Polarizability: 19.824236 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
• Empirical Formula (Hill Notation): C9H13Cl2N3

DETAILS

Sigma Aldrich - CBR00627

Other Notes
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Legal Information
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