2-methyl-1,3-thiazolidine-4-carboxylic acid

• ChemBase编号: 12819
• 分子式: C5H9NO2S
• 平均质量: 147.19546
• 单一同位素质量: 147.03539953
• SMILES: C1(NC(SC1)C)C(=O)O
• Canonical SMILES: CC1NC(CS1)C(=O)O
• InChI: InChI=1S/C5H9NO2S/c1-3-6-4(2-9-3)5(7)8/h3-4,6H,2H2,1H3,(H,7,8)
• InChIKey: FHTPNEYXMGZOSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1,3-thiazolidine-4-carboxylic acid
• IUPAC传统名: 2-methyl-1,3-thiazolidine-4-carboxylic acid
• 别名: 2-Methyl-4-thiazolidinecarboxylic Acid; 2-Methylthiazolidine-4-carboxylic Acid; 2-methyl-1,3-thiazolane-4-carboxylic acid; 2-Methyl-thiazolidine-4-carboxylic acid; 2-methyl-1,3-thiazolidine-4-carboxylic acid

登记号

• CAS号: 4165-32-6
• MDL号: MFCD00278415
• PubChem SID: 160976126
• PubChem CID: 160736

理论计算性质

• Acid pKa: 2.7997673
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.369225
• LogD (pH = 7.4): -2.520117
• Log P: -2.3691516
• 摩尔折射率: 35.573 cm^3
• 极化性: 14.365057 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; DMSO; Methanol
• 外观: White Solid
• 疏水性(logP): -0.987

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%

详细说明

Toronto Research Chemicals - M330300

An Cysteine prodrug, protective aginst the fungal T-2 toxin. It is also a precursor to pharmaceuticals used in the treatment of cataracts.

参考文献

• Shirota, F., et al.: Biochem. Pharmacol., 43, 916 (1992)
• Wlodek, L., et al.: Int. J. Biochem., 25, 107 (1992)
• Rathbun, W., et al.: Biochem. Pharmacol., 51, 1111 (1992)