2-methyl-1-(5-methyl-4H-1,2,4-triazol-3-yl)propan-1-amine dihydrochloride

• ChemBase编号: 277109
• 分子式: C7H16Cl2N4
• 平均质量: 227.13474
• 单一同位素质量: 226.07520189
• SMILES: c1(nnc([nH]1)C)C(N)C(C)C.Cl.Cl
• Canonical SMILES: CC(C(c1nnc([nH]1)C)N)C.Cl.Cl
• InChI: InChI=1S/C7H14N4.2ClH/c1-4(2)6(8)7-9-5(3)10-11-7;;/h4,6H,8H2,1-3H3,(H,9,10,11);2*1H
• InChIKey: BOHAIKHWVITRDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-(5-methyl-4H-1,2,4-triazol-3-yl)propan-1-amine dihydrochloride
• IUPAC传统名: 2-methyl-1-(5-methyl-4H-1,2,4-triazol-3-yl)propan-1-amine dihydrochloride
• 别名: 2-methyl-1-(5-methyl-4H-1,2,4-triazol-3-yl)propan-1-amine dihydrochloride

登记号

• MDL号: MFCD19686326
• PubChem SID: 164333019
• PubChem CID: 54594498

理论计算性质

• Acid pKa: 10.307334
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.963627
• LogD (pH = 7.4): -1.3314928
• Log P: -0.47107488
• 摩尔折射率: 44.9596 cm^3
• 极化性: 16.917818 Å^3
• 极化表面积: 67.59 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

• 疏水性(logP): -0.438

产品相关信息

• 纯度: 95%