2-(dimethyl-1,3-thiazol-2-yl)ethan-1-amine dihydrochloride

• ChemBase编号: 143786
• 分子式: C7H14Cl2N2S
• 平均质量: 229.17046
• 单一同位素质量: 228.02547482
• SMILES: Cc1c(sc(n1)CCN)C.Cl.Cl
• Canonical SMILES: NCCc1sc(c(n1)C)C.Cl.Cl
• InChI: InChI=1S/C7H12N2S.2ClH/c1-5-6(2)10-7(9-5)3-4-8;;/h3-4,8H2,1-2H3;2*1H
• InChIKey: RMNRIRGBVFJQJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-2-yl)ethan-1-amine dihydrochloride
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-2-yl)ethanamine dihydrochloride
• 别名: 2-(4,5-Dimethyl-1,3-thiazol-2-yl)ethanamine dihydrochloride

登记号

• MDL号: MFCD13186118
• PubChem SID: 162238003
• PubChem CID: 47000702

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.1402736
• LogD (pH = 7.4): -1.1597975
• Log P: 0.8452172
• 摩尔折射率: 43.414 cm^3
• 极化性: 16.75003 Å^3
• 极化表面积: 38.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C7H14Cl2N2S

详细说明

Sigma Aldrich - CBR00642

Other Notes
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