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

• ChemBase编号: 144109
• 分子式: C7H16Cl2N4O
• 平均质量: 243.13414
• 单一同位素质量: 242.07011651
• SMILES: CC(c1nncn1CCOC)N.Cl.Cl
• Canonical SMILES: COCCn1cnnc1C(N)C.Cl.Cl
• InChI: InChI=1S/C7H14N4O.2ClH/c1-6(8)7-10-9-5-11(7)3-4-12-2;;/h5-6H,3-4,8H2,1-2H3;2*1H
• InChIKey: DYBGYLZQSDSNOD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD13186213
• PubChem SID: 162238326
• PubChem CID: 53398804

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6647143
• LogD (pH = 7.4): -1.9835035
• Log P: -1.1612762
• 摩尔折射率: 47.4635 cm^3
• 极化性: 17.630018 Å^3
• 极化表面积: 65.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C7H16Cl2N4O

详细说明

Sigma Aldrich - CBR00653

Other Notes
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