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

• ChemBase编号: 33099
• 分子式: C9H12Cl2FN3
• 平均质量: 252.1160832
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: [(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传统名: [(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl](methyl)amine dihydrochloride; [(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl](methyl)amine dihydrochloride
• 别名: 1-(6-Fluoro-1H-benzimidazol-2-yl)-N-methylmethanamine dihydrochloride; N-[(5-Fluoro-1H-benzimidazol-2-yl)methyl]-N-methylamine dihydrochloride

登记号

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

理论计算性质

• Acid pKa: 11.086179
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.5919368
• LogD (pH = 7.4): 0.12995557
• Log P: 1.0337212
• 摩尔折射率: 47.7599 cm^3
• 极化性: 19.4979 Å^3
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• Empirical Formula (Hill Notation): C9H12Cl2FN3

详细说明

Sigma Aldrich - CBR00623

Other Notes
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