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

• ChemBase编号: 144110
• 分子式: C6H14Cl2N4O
• 平均质量: 229.10756
• 单一同位素质量: 228.05446645
• SMILES: COCCn1cnnc1CN.Cl.Cl
• Canonical SMILES: COCCn1cnnc1CN.Cl.Cl
• InChI: InChI=1S/C6H12N4O.2ClH/c1-11-3-2-10-5-8-9-6(10)4-7;;/h5H,2-4,7H2,1H3;2*1H
• InChIKey: PNNLJKZODMGWGK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09864328
• PubChem SID: 162238327
• PubChem CID: 53398800

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.049903
• LogD (pH = 7.4): -2.356551
• Log P: -1.7300404
• 摩尔折射率: 42.9696 cm^3
• 极化性: 15.799184 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): C6H14Cl2N4O

详细说明

Sigma Aldrich - CBR00644

Other Notes
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