sodium 2-[2-amino-3-(4-bromobenzoyl)phenyl]-2-oxoacetate

• ChemBase编号: 179571
• 分子式: C15H9BrNNaO4
• 平均质量: 370.13003
• 单一同位素质量: 368.96126405
• SMILES: c1(ccc(cc1)C(=O)c1c(c(ccc1)C(=O)C(=O)[O-])N)Br.[Na+]
• Canonical SMILES: Brc1ccc(cc1)C(=O)c1cccc(c1N)C(=O)C(=O)[O-].[Na+]
• InChI: InChI=1S/C15H10BrNO4.Na/c16-9-6-4-8(5-7-9)13(18)10-2-1-3-11(12(10)17)14(19)15(20)21;/h1-7H,17H2,(H,20,21);/q;+1/p-1
• InChIKey: JBHOQRLXZXDGOO-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium 2-[2-amino-3-(4-bromobenzoyl)phenyl]-2-oxoacetate
• IUPAC传统名: sodium 2-[2-amino-3-(4-bromobenzoyl)phenyl]-2-oxoacetate
• 别名: 2-Amino-3-(4-bromobenzoyl)-α-oxobenzeneacetic Acid Sodium; 2-Amino-3-(4-bromobenzoyl)phenyloxoacetic Acid; WAY 127039-A-1 Sodium Salt

登记号

• PubChem SID: 164235481
• PubChem CID: 71752991

理论计算性质

• LogD (pH = 7.4): 0.6755753
• Log P: 4.189667
• 摩尔折射率: 91.9915 cm^3
• 极化性: 30.136667 Å^3
• 极化表面积: 100.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 2.4352539
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2468067

详细说明

Toronto Research Chemicals - W498700

WAY 127039-A-1 is a metabolite of Bromfenac sodium (B678550).

参考文献

• Walsh, D.A., et al.: J. Med. Chem., 25, 446 (1982)