{2-[(2,6-dichlorophenyl)amino]phenyl}methanol

• ChemBase编号: 167122
• 分子式: C13H11Cl2NO
• 平均质量: 268.13854
• 单一同位素质量: 267.02176934
• SMILES: c1ccc(c(c1Cl)Nc1ccccc1CO)Cl
• Canonical SMILES: OCc1ccccc1Nc1c(Cl)cccc1Cl
• InChI: InChI=1S/C13H11Cl2NO/c14-10-5-3-6-11(15)13(10)16-12-7-2-1-4-9(12)8-17/h1-7,16-17H,8H2
• InChIKey: HFLGAAAKRFLWLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(2,6-dichlorophenyl)amino]phenyl}methanol
• IUPAC传统名: {2-[(2,6-dichlorophenyl)amino]phenyl}methanol
• 别名: 2-[(2,6-Dichlorophenyl)amino]benzenemethanol; [2-[(2,6-Dichlorophenyl)amino]phenyl]methanol; o-(2,6-Dichloroanilino)benzyl Alcohol; Diclofenac impurity C; Diclofenac Alcohol (Diclofenac Impurity)

登记号

• CAS号: 27204-57-5
• PubChem SID: 162261255
• PubChem CID: 15646808

理论计算性质

• Acid pKa: 14.929679
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.8539112
• LogD (pH = 7.4): 3.8539112
• Log P: 3.8539112
• 摩尔折射率: 70.9697 cm^3
• 极化性: 27.266428 Å^3
• 极化表面积: 32.26 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; Ether; Ethyl Acetate
• 外观: Off-White Solid
• 熔点: 109-111°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - D435698

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

参考文献

• Brogden, R., et al.: Drugs, 20, 24 (1980)
• Orienti, I., et al.: Eur. J. Pharm. Biopharm., 37, 110 (1980)
• Sagara, K., et al.: Chem. Pharm. Bull., 40, 3303 (1980)
• Connors, K., et al.: J. Pharm. Sci., 84, 843 (1980)