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

• ChemBase ID: 143945
• Molecular Formular: C9H13Cl2N3O
• Molecular Mass: 250.12502
• Monoisotopic Mass: 249.04356741
• SMILES: COc1ccc2c(c1)nc([nH]2)CN.Cl.Cl
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CN.Cl.Cl
• InChI: InChI=1S/C9H11N3O.2ClH/c1-13-6-2-3-7-8(4-6)12-9(5-10)11-7;;/h2-4H,5,10H2,1H3,(H,11,12);2*1H
• InChIKey: FGNLSJXLMAQALY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-methoxy-1H-1,3-benzodiazol-2-yl)methanamine dihydrochloride
• IUPAC Traditional name: (5-methoxy-1H-1,3-benzodiazol-2-yl)methanamine dihydrochloride
• Synonyms: 1-(5-Methoxy-1H-benzimidazol-2-yl)methanamine dihydrochloride

Database IDs

• MDL Number: MFCD13186027
• PubChem SID: 162238162
• PubChem CID: 47000652

CALCULATED PROPERTIES

• Acid pKa: 11.82375
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1791844
• LogD (pH = 7.4): -0.49183306
• Log P: 0.30076763
• Molar Refractivity: 49.2321 cm^3
• Polarizability: 20.53709 Å^3
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C9H13Cl2N3O

DETAILS

Sigma Aldrich - CBR00628

Other Notes
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Legal Information
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