2-(3-fluoro-4-phenylphenyl)(3,3,3-2H3)propanoic acid

• ChemBase编号: 169291
• 分子式: C15H13FO2
• 平均质量: 244.2609232
• 单一同位素质量: 244.08995788
• SMILES: c1ccccc1c1c(cc(cc1)C(C)C(=O)O)F
• Canonical SMILES: OC(=O)C(c1ccc(c(c1)F)c1ccccc1)C
• InChI: InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)
• InChIKey: SYTBZMRGLBWNTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluoro-4-phenylphenyl)(3,3,3-^2H₃)propanoic acid
• IUPAC传统名: 2-(3-fluoro-4-phenylphenyl)(3,3,3-^2H₃)propanoic acid
• 别名: 2-Fluoro-α-(methyl-d3)-[1,1’-biphenyl]-4-acetic Acid; 3-Fluoro-4-phenylhydratropic Acid-d3; (+/-)-Flurbiprofen-d3; 2-Fluoro-α-(methyl-d3)-4-diphenylacetic Acid; Adfeed-d3; Ansaid-d3; Flurofen-d3; Froben-d3; Stayban-d3; U 27182-d3; Zepolas-d3; dl-2-(2-Fluoro-4-biphenylyl)propionic Acid-d3; dl-Flurbiprofen-d3; Flurbiprofen-d3

登记号

• CAS号: 1185133-81-6
• PubChem SID: 162263423
• PubChem CID: 45039292

理论计算性质

• Acid pKa: 4.4217577
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8323648
• LogD (pH = 7.4): 1.0727731
• Log P: 3.9439077
• 摩尔折射率: 67.2927 cm^3
• 极化性: 26.955378 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate
• 外观: White Solid
• 熔点: 108-110°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - F598702

An isotopically labelled analog of Flurbiprofen (F598700).

参考文献

• Chalmers, et al.: Ann. Rheum. Dis., 31, 319 (1972)
• Nishizawa, et al.: Thromb. Res., 3, 577 (1973)