2-(3-benzoylphenyl)(3-13C,3,3,3-2H3)propanoic acid

• ChemBase编号: 172091
• 分子式: C16H14O3
• 平均质量: 255.27321484
• 单一同位素质量: 255.09764915
• SMILES: c1cccc(c1)C(=O)c1cccc(c1)C([13CH3])C(=O)O
• Canonical SMILES: OC(=O)C(c1cccc(c1)C(=O)c1ccccc1)[13CH3]
• InChI: InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/i1+1
• InChIKey: DKYWVDODHFEZIM-OUBTZVSYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-benzoylphenyl)(3-^1^3C,3,3,3-^2H₃)propanoic acid
• IUPAC传统名: 2-(3-benzoylphenyl)(3-^1^3C,3,3,3-^2H₃)propanoic acid
• 别名: 3-Benzoyl-α-methyl-13C,d3-benzeneacetic Acid; m-Benzoylhydratropic Acid-13C,d3; 2-(3-Benzoylphenyl)propionic Acid-13C,d3; RP-19583-13C,d3; Alreumat-13C,d3; Alrheumun-13C,d3; Capisten-13C,d3; Epatec-13C,d3; Fastum-13C,d3; Ketofen-13C,d3; rac Ketoprofen-13C,d3

登记号

• PubChem SID: 164228001
• PubChem CID: 45039631

理论计算性质

• Acid pKa: 3.882609
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9908713
• LogD (pH = 7.4): 0.39084414
• Log P: 3.6133335
• 摩尔折射率: 72.5156 cm^3
• 极化性: 28.005821 Å^3
• 极化表面积: 54.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetone; Alcohol; Chloroform; Dimethylformamide; Ether; Ethyl Acetate,
• 外观: White Solid
• 熔点: 93-95°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - K200802

Anti-inflammatory; analgesic.

参考文献

• Ueno, K., et al.: J. Med. Chem., 19, 941 (1976)
• Liversidge, G.G., Anal. Profiles Drug Subs., 10, 443 (1976)
• Jamali, F., et al.: Clin. Pharmacokinet., 19, 197 (1976)