2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethan-1-amine dihydrochloride

• ChemBase编号: 16126
• 分子式: C10H15Cl2N3
• 平均质量: 248.1522
• 单一同位素质量: 247.06430286
• SMILES: c1(nc2c(n1C)cccc2)CCN.Cl.Cl
• Canonical SMILES: NCCc1nc2c(n1C)cccc2.Cl.Cl
• InChI: InChI=1S/C10H13N3.2ClH/c1-13-9-5-3-2-4-8(9)12-10(13)6-7-11;;/h2-5H,6-7,11H2,1H3;2*1H
• InChIKey: PZRXJCCZWOQMOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethan-1-amine dihydrochloride
• IUPAC传统名: 2-(1-methyl-1,3-benzodiazol-2-yl)ethanamine dihydrochloride
• 别名: 2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethan-1-amine dihydrochloride; 2-(1-Methyl-1H-benzimidazol-2-yl)ethanamine dihydrochloride; 2-(1-Methyl-1H-benzoimidazol-2-yl)-ethylamine dihydrochloride

登记号

• MDL号: MFCD03840416
• PubChem SID: 160979433
• PubChem CID: 45075160

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.335739
• LogD (pH = 7.4): -1.27689
• Log P: 0.9191277
• 摩尔折射率: 52.365 cm^3
• 极化性: 21.587425 Å^3
• 极化表面积: 43.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 240 - 242°C
• 疏水性(logP): 0.642

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%
• Empirical Formula (Hill Notation): C10H15Cl2N3

详细说明

Sigma Aldrich - CBR00683

Other Notes
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