5-(2,4-difluorophenyl)-2-hydroxy(2H3)benzoic acid

• ChemBase ID: 167409
• Molecular Formular: C13H8F2O3
• Molecular Mass: 250.1976264
• Monoisotopic Mass: 250.04415056
• SMILES: c1cc(cc(c1O)C(=O)O)c1ccc(cc1F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C13H8F2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18)
• InChIKey: HUPFGZXOMWLGNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,4-difluorophenyl)-2-hydroxy(^2H₃)benzoic acid
• IUPAC Traditional name: 5-(2,4-difluorophenyl)-2-hydroxy(^2H₃)benzoic acid
• Synonyms: 2',4'-Difluoro-4-hydroxy-[1,1'-biphenyl]-3-carboxylic Acid-d3; 2',4'-Difluoro-4-hydroxy-biphenyl-3-carboxylic Acid-d3; 5-(2,4-Difluorophenyl)salicylic Acid-d3; Adomal-d3; Difludol-d3; Diflusinal-d3; Dolisal-d3; Doloban-d3; Dolobid-d3; Dolobis-d3; Flovacil-d3; Fluniget-d3; Fluodonil-d3; Flustar-d3; MK 647-d3; Diflunisal-d3

Database IDs

• PubChem SID: 162261542
• PubChem CID: 71316072

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): 1.1754631
• LogD (pH = 7.4): 0.40819898
• Log P: 3.9098926
• Molar Refractivity: 60.8641 cm^3
• Polarizability: 23.598099 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 2.69049
• H Acceptors: 3

DETAILS

Toronto Research Chemicals - D445752

Labelled Diflunisal. Analgesic; anti-inflammatory.

REFERENCES

• Little, S., et al.: J. Biol. Chem., 272, 25135 (1997)
• Diamandis, E., et al.: Clin. Biochem., 33, 369 (1997)
• Hutchinson, S., et al.: Clin. Chem., 49, 746 (1997)
• Blaber, S., et al.: Biochemistry, 46, 5209 (1997)