2-{[(dimethyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amino}acetic acid dihydrochloride

• ChemBase编号: 265699
• 分子式: C8H16Cl2N4O2
• 平均质量: 271.14424
• 单一同位素质量: 270.06503113
• SMILES: c1(n(c(nn1)C)C)CN(CC(=O)O)C.Cl.Cl
• Canonical SMILES: CN(Cc1nnc(n1C)C)CC(=O)O.Cl.Cl
• InChI: InChI=1S/C8H14N4O2.2ClH/c1-6-9-10-7(12(6)3)4-11(2)5-8(13)14;;/h4-5H2,1-3H3,(H,13,14);2*1H
• InChIKey: MUZIACWFNNXQRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(dimethyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amino}acetic acid dihydrochloride
• IUPAC传统名: {[(dimethyl-1,2,4-triazol-3-yl)methyl](methyl)amino}acetic acid dihydrochloride
• 别名: 2-{[(4,5-dimethyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amino}acetic acid dihydrochloride

登记号

• MDL号: MFCD14705826
• PubChem SID: 164321609
• PubChem CID: 47002486

理论计算性质

• Acid pKa: 2.8764973
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1481857
• LogD (pH = 7.4): -4.449693
• Log P: -2.9396691
• 摩尔折射率: 52.5207 cm^3
• 极化性: 19.271124 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -3.554

产品相关信息

• 纯度: 95%