7-(trifluoromethyl)-2,3-dihydro-1H-indole-2,3-dione

• ChemBase编号: 58971
• 分子式: C9H4F3NO2
• 平均质量: 215.1287696
• 单一同位素质量: 215.01941303
• SMILES: c12NC(=O)C(=O)c2cccc1C(F)(F)F
• Canonical SMILES: O=C1C(=O)Nc2c1cccc2C(F)(F)F
• InChI: InChI=1S/C9H4F3NO2/c10-9(11,12)5-3-1-2-4-6(5)13-8(15)7(4)14/h1-3H,(H,13,14,15)
• InChIKey: MXLDJTXXAYVWDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(trifluoromethyl)-2,3-dihydro-1H-indole-2,3-dione
• IUPAC传统名: 7-(trifluoromethyl)-1H-indole-2,3-dione
• 别名: 7-(Trifluoromethyl)-1H-indole-2,3-dione; 7-Trifluoromethylisatin; 7-(Trifluoromethyl)indoline-2,3-dione 98%; 7-(Trifluoromethyl)isatin; 7-(Trifluoromethyl)1H-indole-2,3-dione; 7-(TRIFLUOROMETHYL)ISATIN

登记号

• CAS号: 391-12-8
• MDL号: MFCD01248408
• PubChem SID: 162063734
• PubChem CID: 604575

理论计算性质

• Acid pKa: 8.425926
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.478903
• LogD (pH = 7.4): 2.442327
• Log P: 2.479392
• 摩尔折射率: 46.4487 cm^3
• 极化性: 15.940372 Å^3
• 极化表面积: 46.17 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Brown Solid
• 熔点: 185-187°C; 187 - 189°C; 192-193°C
• 疏水性(logP): 1.711

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: 95%; 95+%; 98%

详细说明

Toronto Research Chemicals - T791300

An indole derivative as inhibitor of COX-1, COX-2, and β-catenin. Useful in the treatment of diseases such as: lung cancer, diabetes and Alzheimer's disease.

参考文献

• Medwid, J., et al.: J. Med. Chem., 33, 1230 (1990)
• Collins, L., et al.: Antimicrob. Agents Chemother., 41, 1004 (1990)
• Dandia, A., et al.: Bioorg. Med. Chem., 14, 2409 (1990)