(4-methyl-1,3-thiazol-2-yl)methanamine dihydrochloride

• ChemBase编号: 310342
• 分子式: C5H10Cl2N2S
• 平均质量: 201.1173
• 单一同位素质量: 199.99417469
• SMILES: n1c(scc1C)CN.Cl.Cl
• Canonical SMILES: NCc1scc(n1)C.Cl.Cl
• InChI: InChI=1S/C5H8N2S.2ClH/c1-4-3-8-5(2-6)7-4;;/h3H,2,6H2,1H3;2*1H
• InChIKey: FBYZTPKWJKYJBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-methyl-1,3-thiazol-2-yl)methanamine dihydrochloride
• IUPAC传统名: (4-methyl-1,3-thiazol-2-yl)methanamine dihydrochloride
• 别名: [(4-methyl-1,3-thiazol-2-yl)methyl]amine dihydrochloride

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.4355993
• LogD (pH = 7.4): -0.7418667
• Log P: -0.03765635
• 摩尔折射率: 33.6583 cm^3
• 极化性: 13.235595 Å^3
• 极化表面积: 38.91 Å^2