4-oxo-4-[4-(2H5)phenyl(2H4)phenyl]butanoic acid

• ChemBase ID: 168883
• Molecular Formular: C16H14O3
• Molecular Mass: 254.28056
• Monoisotopic Mass: 254.09429431
• SMILES: c1ccccc1c1ccc(cc1)C(=O)CCC(=O)O
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)CCC(=O)O
• InChI: InChI=1S/C16H14O3/c17-15(10-11-16(18)19)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,19)
• InChIKey: ZPAKPRAICRBAOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-4-[4-(^2H₅)phenyl(^2H₄)phenyl]butanoic acid
• IUPAC Traditional name: 4-oxo-4-[4-(^2H₅)phenyl(^2H₄)phenyl]butanoic acid
• Synonyms: γ-Oxo[1,1'-biphenyl-d9]-4-butanoic Acid; 3-(4-Phenylbenzoyl-d9)propionic Acid; 4-(Biphenyl-d9-4-yl)-4-oxobutanoic Acid; Bufemid-d9; CL 82204-d9; Cinopal-d9; Cinopol-d9; Lederfen-d9; Napanol-d9; Fenbufen-d9

Database IDs

• PubChem SID: 162263015
• PubChem CID: 46781566

CALCULATED PROPERTIES

• Acid pKa: 4.2196274
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7028538
• LogD (pH = 7.4): -0.017024508
• Log P: 3.0029814
• Molar Refractivity: 72.4903 cm^3
• Polarizability: 29.257774 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane; Methanol
• Apperance: White Solid
• Melting Point: 182-184°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - F247202

Anti-inflammatory.

REFERENCES

• Becker, A., et al.: J. Int. Med. Res., 8, 333 (1980)
• Child, R.G., et al.: Arzneim.-Forsch., 30, 695 (1980)
• Bolte, H.F., et al.: Arzneim.-Forsch., 30, 721 (1980).