methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amine hydrate dihydrochloride

• ChemBase编号: 310299
• 分子式: C6H14Cl2N2OS
• 平均质量: 233.15916
• 单一同位素质量: 232.02038944
• SMILES: n1c(csc1C)CNC.Cl.Cl.O
• Canonical SMILES: CNCc1csc(n1)C.O.Cl.Cl
• InChI: InChI=1S/C6H10N2S.2ClH.H2O/c1-5-8-6(3-7-2)4-9-5;;;/h4,7H,3H2,1-2H3;2*1H;1H2
• InChIKey: OIZTXOYAJACMKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.1180558
• LogD (pH = 7.4): -0.3839794
• Log P: 0.39492404
• 摩尔折射率: 38.4329 cm^3
• 极化性: 15.071386 Å^3
• 极化表面积: 24.92 Å^2