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

• ChemBase编号: 171133
• 分子式: C19H20N2O4S
• 平均质量: 372.4381
• 单一同位素质量: 372.11437813
• 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/C19H20N2O4S/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/h2-7,11-12,17,22H,8-10H2,1H3,(H,21,23,24)
• InChIKey: OXVFDZYQLGRLCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(2-{5-[1-hydroxy(^2H₄)ethyl]pyridin-2-yl}ethoxy)phenyl]methyl}(5-^2H)-1,3-thiazolidine-2,4-dione
• IUPAC传统名: 5-{[4-(2-{5-[1-hydroxy(^2H₄)ethyl]pyridin-2-yl}ethoxy)phenyl]methyl}(5-^2H)-1,3-thiazolidine-2,4-dione
• 别名: 5-[[4-[2-[5-(1-Hydroxyethyl-d4)-2-pyridinyl]ethoxy]phenyl]methyl]-2,4-thiazolidinedione-D5; Hydroxy Pioglitazone-D5 (Major) (M-IV)(Mixture of Diastereomers)

登记号

• PubChem SID: 164227043
• PubChem CID: 46781868

理论计算性质

• Acid pKa: 6.6207876
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.150306
• LogD (pH = 7.4): 1.4401096
• Log P: 2.1429474
• 摩尔折射率: 98.9833 cm^3
• 极化性: 38.648582 Å^3
• 极化表面积: 88.52 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: Methanol
• 外观: Off-White Solid
• 熔点: 150-152°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - H952077

A labelled metabolite of Pioglitazone (P471000).A representative lot was 70% d5, 28% d4, 2% d3 with no d0.

参考文献

• Tanis, S.P., et al.: J. Med. Chem., 39, 5053 (1999)