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

• ChemBase ID: 162718
• Molecular Formular: C15H11BrNNaO3
• Molecular Mass: 356.14651
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162256853
• PubChem CID: 71314205

CALCULATED PROPERTIES

• Acid pKa: 3.807134
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9541916
• LogD (pH = 7.4): 0.3960935
• Log P: 3.660174
• Molar Refractivity: 91.1014 cm^3
• Polarizability: 30.032722 Å^3
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B678552

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

REFERENCES

• 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)