2-[3-fluoro-4-(4-hydroxyphenyl)phenyl](3,3,3-2H3)propanoic acid

• ChemBase ID: 170591
• Molecular Formular: C15H13FO3
• Molecular Mass: 260.2603232
• Monoisotopic Mass: 260.0848725
• SMILES: c1cc(ccc1c1c(cc(cc1)C(C)C(=O)O)F)O
• Canonical SMILES: OC(=O)C(c1ccc(c(c1)F)c1ccc(cc1)O)C
• InChI: InChI=1S/C15H13FO3/c1-9(15(18)19)11-4-7-13(14(16)8-11)10-2-5-12(17)6-3-10/h2-9,17H,1H3,(H,18,19)
• InChIKey: GTSMMBJBNJDFRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-fluoro-4-(4-hydroxyphenyl)phenyl](3,3,3-^2H₃)propanoic acid
• IUPAC Traditional name: 2-[3-fluoro-4-(4-hydroxyphenyl)phenyl](3,3,3-^2H₃)propanoic acid
• Synonyms: 2-Fluoro-4'-hydroxy-α-(methyl-d3)-[1,1'-biphenyl]-4-acetic Acid; 2-(4'-Hydroxy-2-fluoro-4-biphenylyl)propionic Acid-d3; 4'-Hydroxyflurbiprofen-d3; FPH-d3; 4'-Hydroxy Flurbiprofen-d3

Database IDs

• PubChem SID: 164226501
• PubChem CID: 45039449

CALCULATED PROPERTIES

• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 4.237201
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.356771
• LogD (pH = 7.4): 0.6301806
• Log P: 3.6403425
• Molar Refractivity: 69.2736 cm^3
• Polarizability: 27.55774 Å^3

PROPERTIES

Physical Property

• Solubility: Acetone; Ethyl Acetate
• Apperance: White to Off-White Solid
• Melting Point: 187-189°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - H942442

A labelled metabolite of Flurbiprofen (F598700), an anti-inflammatory used as an analgesic.

REFERENCES

• Peretto, I., et al.: J. Med. Chem., 48, 5705 (2005)
• Zgheib, N., et al.: Brit. J. Clin. Pharmacol., 63, 477 (2005)