2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid

• ChemBase编号: 168898
• 分子式: C17H15ClO4
• 平均质量: 318.7516
• 单一同位素质量: 318.06588664
• SMILES: c1c(ccc(c1)C(=O)c1ccc(cc1)OC(C)(C)C(=O)O)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)c1ccc(cc1)OC(C(=O)O)(C)C
• InChI: InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21)
• InChIKey: MQOBSOSZFYZQOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid
• IUPAC传统名: fenofibric acid
• 别名: 2-[4-(4-Chlorobenzoyl)phenoxy]-2-methyl-propanoic Acid; FNF Acid; NSC 281318; Procetofenic Acid; Fenofibric Acid; 2-(4-(4-Chlorobenzoyl)phenoxy)-2-methylpropanoic acid

登记号

• CAS号: 42017-89-0
• MDL号: MFCD00792461
• PubChem SID: 162263030
• PubChem CID: 64929

理论计算性质

• Acid pKa: 3.103493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9910928
• LogD (pH = 7.4): 0.89754784
• Log P: 4.3584857
• 摩尔折射率: 83.1933 cm^3
• 极化性: 32.41807 Å^3
• 极化表面积: 63.6 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: Acetone; Chloroform (Sparingly); Methanol
• 外观: White to Off-White Solid
• 熔点: 182-184°C

安全信息

• 保存条件: -20°C Freezer

产品相关信息

• 纯度: 95+%

详细说明

Toronto Research Chemicals - F248650

Fenofibric acid is the active metabolite of Fenofibrate (F248640). Increases Apolipoprotein A-I–Mediated High-Density Lipoprotein Biogenesis by enhancing transcription of ATP-Binding cassette transporter A1 gene in a liver X receptor–dependent manner.

参考文献

• Barter, P.J.: Arterioscler. Thromb. Vasc. Biol., 25, 1095 (2005)