sodium 2-{2-amino-3-[4-bromo(2H4)benzoyl](2H3)phenyl}acetate

• ChemBase编号: 162718
• 分子式: C15H11BrNNaO3
• 平均质量: 356.14651
• 单一同位素质量: 354.9819995
• SMILES: c1c(c(c(cc1)CC(=O)[O-])N)C(=O)c1ccc(cc1)Br.[Na+]
• Canonical SMILES: [O-]C(=O)Cc1cccc(c1N)C(=O)c1ccc(cc1)Br.[Na+]
• InChI: InChI=1S/C15H12BrNO3.Na/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19;/h1-7H,8,17H2,(H,18,19);/q;+1/p-1
• InChIKey: HZFGMQJYAFHESD-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium 2-{2-amino-3-[4-bromo(^2H₄)benzoyl](^2H₃)phenyl}acetate
• IUPAC传统名: sodium 2-{2-amino-3-[4-bromo(^2H₄)benzoyl](^2H₃)phenyl}acetate
• 别名: 2-Amino-3-(4-bromobenzoyl)benzeneacetic Acid-d7 Sodium Salt Hydrate; Bromfenac-d7 Sodium Sesquihydrate

登记号

• PubChem SID: 162256853
• PubChem CID: 71314205

理论计算性质

• Acid pKa: 3.807134
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9541916
• LogD (pH = 7.4): 0.3960935
• Log P: 3.660174
• 摩尔折射率: 91.1014 cm^3
• 极化性: 30.032722 Å^3
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - B678552

Labelled Bromfenac (B678550). Bromfenac is a non-steroidal anti-inflammatory agent.

参考文献

• Obach, R., et al.: Drug Metab. Disposition, 36, 1385 (2008)
• MacDonald, J., et al.: Toxicol. Sci., 110, 40 (2008)
• Varma, M., et al.: J. Med. Chem., 52, 4844 (2008)