3-(ethoxycarbonyl)-1,3-thiazolidine-4-carboxylic acid

• ChemBase编号: 178522
• 分子式: C7H11NO4S
• 平均质量: 205.23154
• 单一同位素质量: 205.04087884
• SMILES: C1(CSCN1C(=O)OCC)C(=O)O
• Canonical SMILES: CCOC(=O)N1CSCC1C(=O)O
• InChI: InChI=1S/C7H11NO4S/c1-2-12-7(11)8-4-13-3-5(8)6(9)10/h5H,2-4H2,1H3,(H,9,10)
• InChIKey: XBJWOGLKABXFJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(ethoxycarbonyl)-1,3-thiazolidine-4-carboxylic acid
• IUPAC传统名: 3-(ethoxycarbonyl)-1,3-thiazolidine-4-carboxylic acid
• 别名: 3-Ethyl (-)-3,4-Thiazolidinedicarboxylate; (-)-Carbethoxythiazolidine-4-carboxylic Acid; (-)-3-Ethoxycarbonylthiazolidine-4-dicarboxylic Acid; 3,4-Thiazolidinedicarboxylic Acid 3-Ethyl Ester

登记号

• CAS号: 127657-29-8
• PubChem SID: 164234432
• PubChem CID: 11615393

理论计算性质

• Acid pKa: 3.6201336
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5266278
• LogD (pH = 7.4): -2.9866035
• Log P: 0.3493038
• 摩尔折射率: 46.7622 cm^3
• 极化性: 18.546125 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - T344240

3,4-Thiazolidinedicarboxylic Acid 3-Ethyl Ester is an intermediate in the synthesis of N-Carbethoxy-4-thiazolidinecarboxylic acid useful for treatment of chronic and acute affections of the respiratory system.