2-(3-phenoxyphenyl)propanoic acid hydrate

• ChemBase ID: 168907
• Molecular Formular: C15H16O4
• Molecular Mass: 260.28514
• Monoisotopic Mass: 260.10485899
• SMILES: c1(cccc(c1)C(C)C(=O)O)Oc1ccccc1.O
• Canonical SMILES: OC(=O)C(c1cccc(c1)Oc1ccccc1)C.O
• InChI: InChI=1S/C15H14O3.H2O/c1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13;/h2-11H,1H3,(H,16,17);1H2
• InChIKey: ARCKLGNSWQIPLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-phenoxyphenyl)propanoic acid hydrate
• IUPAC Traditional name: fenoprofen hydrate
• Synonyms: α-Methyl-3-phenoxybenzeneacetic Acid Calcium Salt Hydrate; Fenoprofen Calcium Salt Dihydrate

Database IDs

• CAS Number: 71720-56-4
• PubChem SID: 162263039
• PubChem CID: 71316728

CALCULATED PROPERTIES

• Acid pKa: 3.9589744
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.10536
• LogD (pH = 7.4): 0.47214115
• Log P: 3.6542675
• Molar Refractivity: 68.1809 cm^3
• Polarizability: 26.6848 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - F248825

Anti-inflammatory; analgesic.

REFERENCES

• Rubin, et al.: J. Pharm. Sci., et al.: 60, 1797 (1971)
• Ward, C.K., et al.: Anal. Profiles Drug Subs., 6, 161 (1971)