2-(2-hydroxy-4-methoxyphenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

• ChemBase编号: 74630
• 分子式: C13H17NO4S
• 平均质量: 283.34338
• 单一同位素质量: 283.08782903
• SMILES: N1C(c2c(cc(cc2)OC)O)SC(C1C(=O)O)(C)C
• Canonical SMILES: COc1ccc(c(c1)O)C1NC(C(S1)(C)C)C(=O)O
• InChI: InChI=1S/C13H17NO4S/c1-13(2)10(12(16)17)14-11(19-13)8-5-4-7(18-3)6-9(8)15/h4-6,10-11,14-15H,1-3H3,(H,16,17)
• InChIKey: AVOIFVFKIMECBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxy-4-methoxyphenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
• IUPAC传统名: 2-(2-hydroxy-4-methoxyphenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
• 别名: 2-(2-hydroxy-4-methoxyphenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

登记号

• MDL号: MFCD00955337
• PubChem SID: 162039549
• PubChem CID: 2737755

理论计算性质

• Acid pKa: 2.5089157
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.49582645
• LogD (pH = 7.4): -0.7902096
• Log P: -0.4928764
• 摩尔折射率: 72.7169 cm^3
• 极化性: 28.90832 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true