[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl](methyl)amine dihydrochloride

• ChemBase ID: 33099
• Molecular Formular: C9H12Cl2FN3
• Molecular Mass: 252.1160832
• Monoisotopic Mass: 251.03923098
• SMILES: n1c([nH]c2c1cc(cc2)F)CNC.Cl.Cl
• Canonical SMILES: CNCc1nc2c([nH]1)ccc(c2)F.Cl.Cl
• InChI: InChI=1S/C9H10FN3.2ClH/c1-11-5-9-12-7-3-2-6(10)4-8(7)13-9;;/h2-4,11H,5H2,1H3,(H,12,13);2*1H
• InChIKey: JOIMPLPNVNMHOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl](methyl)amine dihydrochloride; [(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl](methyl)amine dihydrochloride
• IUPAC Traditional name: [(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl](methyl)amine dihydrochloride; [(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl](methyl)amine dihydrochloride
• Synonyms: 1-(6-Fluoro-1H-benzimidazol-2-yl)-N-methylmethanamine dihydrochloride; N-[(5-Fluoro-1H-benzimidazol-2-yl)methyl]-N-methylamine dihydrochloride

Database IDs

• MDL Number: MFCD11696366; MFCD18071193
• PubChem SID: 160996406
• PubChem CID: 44118433

CALCULATED PROPERTIES

• Acid pKa: 11.086179
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5919368
• LogD (pH = 7.4): 0.12995557
• Log P: 1.0337212
• Molar Refractivity: 47.7599 cm^3
• Polarizability: 19.4979 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C9H12Cl2FN3

DETAILS

Sigma Aldrich - CBR00623

Other Notes
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Legal Information
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