5-[(4-hydroxyphenyl)methyl]-1,3-thiazolidine-2,4-dione

• ChemBase编号: 170282
• 分子式: C10H9NO3S
• 平均质量: 223.24836
• 单一同位素质量: 223.03031415
• SMILES: Oc1ccc(cc1)CC1C(=O)NC(=O)S1
• Canonical SMILES: O=C1NC(=O)SC1Cc1ccc(cc1)O
• InChI: InChI=1S/C10H9NO3S/c12-7-3-1-6(2-4-7)5-8-9(13)11-10(14)15-8/h1-4,8,12H,5H2,(H,11,13,14)
• InChIKey: NKOHRVBBQISBSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-hydroxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
• IUPAC传统名: 5-[(4-hydroxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
• 别名: 5-[(4-Hydroxyphenyl)methyl]-2,4-thiazolidinedione; U 90441; 5-(4-Hydroxybenzyl)thiazolidine-2,4-dione

登记号

• CAS号: 74772-78-4
• PubChem SID: 164226192
• PubChem CID: 10198397

理论计算性质

• Acid pKa: 6.613028
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6118892
• LogD (pH = 7.4): 0.81747115
• Log P: 1.643761
• 摩尔折射率: 56.6334 cm^3
• 极化性: 21.998741 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetone; DMSO
• 外观: Off-White Solid
• 熔点: 145-147°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - H829980

A metabolite of Pioglitazone (P471000) in humans.

参考文献

• Zhong, W. Z., et al.: J. Pharma. Biomed. Anal., 14, 465 (1996)
• Kiyota, Y., et al.: Arzneim.-Forsch., 47, 22 (1996)