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

• ChemBase编号: 168749
• 分子式: C28H31N3O3S
• 平均质量: 489.62904
• 单一同位素质量: 489.20861287
• SMILES: n1cc(ccc1CCOc1ccc(cc1)CC1C(=O)N(C(=O)S1)CCc1ccc(cn1)CC)CC
• Canonical SMILES: CCc1ccc(nc1)CCOc1ccc(cc1)CC1SC(=O)N(C1=O)CCc1ccc(cn1)CC
• InChI: InChI=1S/C28H31N3O3S/c1-3-20-5-9-23(29-18-20)13-15-31-27(32)26(35-28(31)33)17-22-7-11-25(12-8-22)34-16-14-24-10-6-21(4-2)19-30-24/h5-12,18-19,26H,3-4,13-17H2,1-2H3
• InChIKey: UICSFXCWECATJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl}methyl)-3-[2-(5-ethylpyridin-2-yl)ethyl]-1,3-thiazolidine-2,4-dione
• IUPAC传统名: 5-({4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl}methyl)-3-[2-(5-ethylpyridin-2-yl)ethyl]-1,3-thiazolidine-2,4-dione
• 别名: 5-[[4-[2-(5-Ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-[2-(5-ethyl-2-pyridinyl)ethyl]-2,4-thiazolidinedione; Pioglitazone Impurity; N-[Ethyl-(2-pyridyl-5-ethyl) Pioglitazone(Pioglitazone Impurity)

登记号

• CAS号: 952188-00-0
• PubChem SID: 162262881
• PubChem CID: 17756229

理论计算性质

• Acid pKa: 18.37867
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.107814
• LogD (pH = 7.4): 5.570959
• Log P: 5.5798817
• 摩尔折射率: 138.5626 cm^3
• 极化性: 53.921276 Å^3
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform
• 外观: Light Pink Solid
• 熔点: 85-87°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - E925750

Pioglitazone (P471000) impurity.

参考文献

• Tanis, S., et al.: J. Med. Chem., 39, 5053 (1996)
• Baldwin, S., et al.: J. Clin. Pharmacol., 48, 424 (1996)
• Cox, P., et al.: Drug Metab. Dispos., 28, 772 (1996)
• Radhakrishna, T., et al.: J. Pharm. Biomed. Anal., 29, 593 (1996)
• Richter, J., et al.: Pha