2-(3-benzoylphenyl)acetic acid

• ChemBase编号: 166450
• 分子式: C15H12O3
• 平均质量: 240.25398
• 单一同位素质量: 240.07864424
• SMILES: c1cccc(c1)C(=O)c1cccc(c1)CC(=O)O
• Canonical SMILES: OC(=O)Cc1cccc(c1)C(=O)c1ccccc1
• InChI: InChI=1S/C15H12O3/c16-14(17)10-11-5-4-8-13(9-11)15(18)12-6-2-1-3-7-12/h1-9H,10H2,(H,16,17)
• InChIKey: ALDSXDRDRWDASQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-benzoylphenyl)acetic acid
• IUPAC传统名: (3-benzoylphenyl)acetic acid
• 别名: 3-Benzoylphenylacetic acid; (3-Benzoylbenzene)acetic Acid; (3-Benzoylphenyl)acetic Acid; 2-(3-Benzoylphenyl)acetic Acid; RU 4462; m-Benzoylphenylacetic Acid; Desmethyl Ketoprofen

登记号

• CAS号: 22071-22-3
• MDL号: MFCD00046549
• PubChem SID: 162260583
• PubChem CID: 30931

理论计算性质

• Acid pKa: 3.8426342
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4093174
• LogD (pH = 7.4): -0.17193586
• Log P: 3.070347
• 摩尔折射率: 67.9411 cm^3
• 极化性: 26.163647 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: Chloroform; Ethyl Acetate
• 外观: Off-White to Tan Solid
• 熔点: 112-114°C

安全信息

• 保存条件: Refrigerator

产品相关信息

• 纯度: 95+%

详细说明

Toronto Research Chemicals - D291830

Shows antiinflammatory and analgesic activities. It can be used as neoplasm inhibitors and for treatment of angiogenesis-related disorders.

参考文献

• Allais, A., et al.: Eur. J. Med. Chem., 9, 381 (1974).