1-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethan-1-amine dihydrochloride

• ChemBase编号: 143921
• 分子式: C7H16Cl2N4
• 平均质量: 227.13474
• 单一同位素质量: 226.07520189
• SMILES: CC(C)n1cnnc1C(C)N.Cl.Cl
• Canonical SMILES: CC(n1cnnc1C(N)C)C.Cl.Cl
• InChI: InChI=1S/C7H14N4.2ClH/c1-5(2)11-4-9-10-7(11)6(3)8;;/h4-6H,8H2,1-3H3;2*1H
• InChIKey: XRHWWCAVKZXXBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethan-1-amine dihydrochloride
• IUPAC传统名: 1-(4-isopropyl-1,2,4-triazol-3-yl)ethanamine dihydrochloride
• 别名: 1-(4-Isopropyl-4H-1,2,4-triazol-3-yl)ethanamine dihydrochloride

登记号

• MDL号: MFCD13186212
• PubChem SID: 162238138
• PubChem CID: 47000738

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.8438964
• LogD (pH = 7.4): -1.162594
• Log P: -0.3409177
• 摩尔折射率: 45.5874 cm^3
• 极化性: 16.914326 Å^3
• 极化表面积: 56.73 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): C7H16Cl2N4

详细说明

Sigma Aldrich - CBR00651

Other Notes
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