2-[3-(4-methylbenzoyl)phenyl]propanoic acid

• ChemBase ID: 173869
• Molecular Formular: C17H16O3
• Molecular Mass: 268.30714
• Monoisotopic Mass: 268.10994437
• SMILES: c1c(ccc(c1)C(=O)c1cccc(c1)C(C)C(=O)O)C
• Canonical SMILES: OC(=O)C(c1cccc(c1)C(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C17H16O3/c1-11-6-8-13(9-7-11)16(18)15-5-3-4-14(10-15)12(2)17(19)20/h3-10,12H,1-2H3,(H,19,20)
• InChIKey: PXERNXYPPAUBJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4-methylbenzoyl)phenyl]propanoic acid
• IUPAC Traditional name: 2-[3-(4-methylbenzoyl)phenyl]propanoic acid
• Synonyms: α-Methyl-3-(4-methylbenzoyl)benzeneacetic Acid; rac-4'-Methyl Ketoprofen

Database IDs

• CAS Number: 107257-20-5
• PubChem SID: 164229779
• PubChem CID: 577332

CALCULATED PROPERTIES

• Log P: 4.1267548
• Molar Refractivity: 77.5568 cm^3
• Polarizability: 29.770634 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.909262
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5299857
• LogD (pH = 7.4): 0.91797334

DETAILS

Toronto Research Chemicals - M315080

An impurity of Ketoprofen (K200800).

REFERENCES

• Pietta, P. et al.: J. Chrom., 387, 525 (1987)
• Ueno, K., et al.: J. Med. Chem., 19, 941 (1987)
• Liversidge, G.G., Anal. Profiles Drug Subs., 10, 443 (1987)