2-[(2,6-dichlorophenyl)amino]benzoic acid

• ChemBase ID: 167116
• Molecular Formular: C13H9Cl2NO2
• Molecular Mass: 282.12206
• Monoisotopic Mass: 281.00103389
• SMILES: c1ccc(c(c1Cl)Nc1ccccc1C(=O)O)Cl
• Canonical SMILES: OC(=O)c1ccccc1Nc1c(Cl)cccc1Cl
• InChI: InChI=1S/C13H9Cl2NO2/c14-9-5-3-6-10(15)12(9)16-11-7-2-1-4-8(11)13(17)18/h1-7,16H,(H,17,18)
• InChIKey: FAFKIFYBYASEDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,6-dichlorophenyl)amino]benzoic acid
• IUPAC Traditional name: 2-[(2,6-dichlorophenyl)amino]benzoic acid
• Synonyms: 2-[(2,6-Dichlorophenyl)amino]benzoic Acid; N-(2,6-Dichlorophenyl)anthranilic Acid; Diclofenac Carboxylic Acid (Diclofenac Metabolite)

Database IDs

• CAS Number: 13625-57-5
• PubChem SID: 162261249
• PubChem CID: 151812

CALCULATED PROPERTIES

• Acid pKa: 3.7869465
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.86404
• LogD (pH = 7.4): 2.3105154
• Log P: 5.578844
• Molar Refractivity: 71.41 cm^3
• Polarizability: 27.179451 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO; Ethyl Acetate; Methanol
• Apperance: White Solid
• Melting Point: 216-218°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - D435670

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

REFERENCES

• Duffy, J.C., et al.: J. Pharm. Pharmacol., 48, 883 (1996)
• Oza, V., et al.: J. Med. Chem., 45, 321 (1996)
• Bajaj, S., et al.: Bioorg. Med. Chem., 12, 3695 (1996)
• Teffera, Y., et al.: Drug Metabolism Lett., 2, 35 (1996)