2-{4-[(4-chlorophenyl)(hydroxy)methyl]phenoxy}-2-(2H3)methyl(2H3)propanoic acid

• ChemBase编号: 168891
• 分子式: C17H17ClO4
• 平均质量: 320.76748
• 单一同位素质量: 320.0815367
• SMILES: c1c(ccc(c1)C(c1ccc(cc1)OC(C)(C)C(=O)O)O)Cl
• Canonical SMILES: Clc1ccc(cc1)C(c1ccc(cc1)OC(C(=O)O)(C)C)O
• InChI: InChI=1S/C17H17ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10,15,19H,1-2H3,(H,20,21)
• InChIKey: ASDCLYXOQCGHNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-chlorophenyl)(hydroxy)methyl]phenoxy}-2-(^2H₃)methyl(^2H₃)propanoic acid
• IUPAC传统名: 2-{4-[(4-chlorophenyl)(hydroxy)methyl]phenoxy}-2-(^2H₃)methyl(^2H₃)propanoic acid
• 别名: 2-[4-[(4-Chlorophenyl)hydroxymethyl]phenoxy]-2-methyl-propanoic Acid-d6; Hydroxymethyl Fenofibric Acid-d6; LF 2151; LF 433-d6; Fenirofibrate-d6

登记号

• PubChem SID: 162263023
• PubChem CID: 46781569

理论计算性质

• Acid pKa: 3.4745092
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8998557
• LogD (pH = 7.4): 0.5331803
• Log P: 3.916023
• 摩尔折射率: 83.7165 cm^3
• 极化性: 32.809025 Å^3
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Ethyl Acetate; Methanol
• 外观: White Solid
• 熔点: 89-91°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - F247702

A labelled metabolite of Fenofibrate.

参考文献

• Pourbaix, S., et al.: Biochem. Pharmacol., 33, 3661 (1984)
• Weil, A., et al.: Drug Metab. Dispos., 16, 302 (1984)