1-(2,6-dichlorophenyl)-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 68589
• 分子式: C14H9Cl2NO
• 平均质量: 278.13336
• 单一同位素质量: 277.00611927
• SMILES: N1(C(=O)Cc2ccccc12)c1c(cccc1Cl)Cl
• Canonical SMILES: O=C1Cc2c(N1c1c(Cl)cccc1Cl)cccc2
• InChI: InChI=1S/C14H9Cl2NO/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(17)18/h1-7H,8H2
• InChIKey: JCICIFOYVSPMHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dichlorophenyl)-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 1-(2,6-dichlorophenyl)-3H-indol-2-one
• 别名: 1-(2,6-Dichlorophenyl)indolin-2-one; 1-(2,6-Dichlorophenyl)-1,3-dihydro-2H-indol-2-one; 1-(2,6-Dichlorophenyl)oxindole; N-(2,6-dichlorophenyl)-2-indolinone; NSC 621845; Diclofenac Lactam; Diclofenac Amide; 1-(2,6-Dichlorophenyl)-1,3-dihydro-indole-2-one; 1-(2,6-Dichlorophenyl)-2-indolinone

登记号

• CAS号: 15362-40-0
• MDL号: MFCD00451393
• PubChem SID: 162034319
• PubChem CID: 27211

理论计算性质

• Acid pKa: 11.820759
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.8021638
• LogD (pH = 7.4): 3.8021476
• Log P: 3.802164
• 摩尔折射率: 72.088 cm^3
• 极化性: 27.829924 Å^3
• 极化表面积: 20.31 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: Dichloromethane; Methanol
• 外观: Off-White to Light Brown Solid
• 熔点: 115-119°C

安全信息

• 保存条件: Refrigerator
• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95+%; 97%

详细说明

Toronto Research Chemicals - D436440

Diclofenac-13C6 Sodium Salt13C Labelled Diclofenac Sodium Salt is a known nonsteroidal anti-inflammatory compound and cyclooxygenase (COX) inhibitor.

参考文献

• Gaudiano, M.C., et al.: J. Pharm. Biomed. Anal., 32, 151 (2003)
• De Castro, W.V., et al.: Drug Develop. Ind. Pharm., 32, 1103 (2003)