5-({4-[2-(5-acetylpyridin-2-yl)(2H4)ethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

• ChemBase编号: 172090
• 分子式: C19H18N2O4S
• 平均质量: 370.42222
• 单一同位素质量: 370.09872807
• SMILES: n1cc(ccc1CCOc1ccc(cc1)CC1C(=O)NC(=O)S1)C(=O)C
• Canonical SMILES: O=C1NC(=O)C(S1)Cc1ccc(cc1)OCCc1ccc(cn1)C(=O)C
• InChI: InChI=1S/C19H18N2O4S/c1-12(22)14-4-5-15(20-11-14)8-9-25-16-6-2-13(3-7-16)10-17-18(23)21-19(24)26-17/h2-7,11,17H,8-10H2,1H3,(H,21,23,24)
• InChIKey: JMLKLMFMQRAJNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({4-[2-(5-acetylpyridin-2-yl)(^2H₄)ethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione
• IUPAC传统名: 5-({4-[2-(5-acetylpyridin-2-yl)(^2H₄)ethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione
• 别名: 5-[[4-[2-(5-Acetyl-2-pyridinyl)ethoxy-d4]phenyl]methyl]-2,4-thiazolidinedione; Keto-Pioglitazone (M-III)-d4; Keto Pioglitazone-d4 (M-III-d4)

登记号

• PubChem SID: 164228000
• PubChem CID: 45039630

理论计算性质

• Acid pKa: 6.6146984
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1270444
• LogD (pH = 7.4): 1.3495002
• Log P: 2.1725879
• 摩尔折射率: 98.1514 cm^3
• 极化性: 38.169315 Å^3
• 极化表面积: 85.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethanol; Ethyl Acetate
• 外观: White Solid
• 熔点: 118-120°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - K200602

A labelled metabolite of Pioglitazone (P471000).

参考文献

• Tanis, S.P., et al.: J. Med. Chem., 39, 5053 (1996)