5-bromo-1,3-thiazolidine-2,4-dione

• ChemBase编号: 163068
• 分子式: C3H2BrNO2S
• 平均质量: 196.02248
• 单一同位素质量: 194.89896131
• SMILES: C1(=O)SC(C(=O)N1)Br
• Canonical SMILES: O=C1SC(C(=O)N1)Br
• InChI: InChI=1S/C3H2BrNO2S/c4-1-2(6)5-3(7)8-1/h1H,(H,5,6,7)
• InChIKey: KRBBGMOONSUDGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-bromo-1,3-thiazolidine-2,4-dione
• IUPAC传统名: 5-bromo-1,3-thiazolidine-2,4-dione
• 别名: 5-Bromo-2,4-thiazolidinedione; 5-Bromothiazolidine-2,4-dione

登记号

• CAS号: 125518-48-1
• PubChem SID: 162257203
• PubChem CID: 3493749

理论计算性质

• Acid pKa: 4.775845
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.19982389
• LogD (pH = 7.4): -0.8881999
• Log P: 0.97358316
• 摩尔折射率: 32.7725 cm^3
• 极化性: 13.099213 Å^3
• 极化表面积: 46.17 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Methanol
• 外观: Light Yellow Solid

详细说明

Toronto Research Chemicals - B688170

Reagent used to synthesize many therapeutic Thiazolidine derivatives.

参考文献

• Wrobel, J., et al.: J. Med. Chem., 41, 1084 (1998)
• Malamas, M., et al.: Med. Chem. Res., 10, 164 (1998)