sodium 2-{2-[(2-bromo-6-chlorophenyl)amino]phenyl}acetate

• ChemBase ID: 167170
• Molecular Formular: C14H10BrClNNaO2
• Molecular Mass: 362.58147
• Monoisotopic Mass: 360.94811253
• SMILES: c1ccc(c(c1Cl)Nc1ccccc1CC(=O)[O-])Br.[Na+]
• Canonical SMILES: [O-]C(=O)Cc1ccccc1Nc1c(Cl)cccc1Br.[Na+]
• InChI: InChI=1S/C14H11BrClNO2.Na/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;/h1-7,17H,8H2,(H,18,19);/q;+1/p-1
• InChIKey: CQEGIAAJWFDGJP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-{2-[(2-bromo-6-chlorophenyl)amino]phenyl}acetate
• IUPAC Traditional name: sodium 2-{2-[(2-bromo-6-chlorophenyl)amino]phenyl}acetate
• Synonyms: 2-[(2-Bromo-6-chlorophenyl)amino]benzeneacetic Acid Sodium Salt; 2-[(2-Bromo-6-chlorophenyl)amino]phenylacetic Acid Sodium Salt; Diclofenac Impurity D; Diclofenac Monobromo Sodium Salt Impurity

Database IDs

• CAS Number: 127792-45-4
• PubChem SID: 162261303
• PubChem CID: 23680224

CALCULATED PROPERTIES

• Acid pKa: 3.5507631
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4808872
• LogD (pH = 7.4): 1.0641196
• Log P: 4.423717
• Molar Refractivity: 89.1165 cm^3
• Polarizability: 29.858013 Å^3
• Polar Surface Area: 52.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D436490

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

REFERENCES

• Moser, P., et al.: J. Med. Chem., 33, 2358 (1990)