2-(3-benzoylphenyl)(3-13C,3,3,3-2H3)propanamide

• ChemBase ID: 172103
• Molecular Formular: C16H15NO2
• Molecular Mass: 254.28845484
• Monoisotopic Mass: 254.11363356
• SMILES: c1cccc(c1)C(=O)c1cccc(c1)C(C(=O)N)[13CH3]
• Canonical SMILES: NC(=O)C(c1cccc(c1)C(=O)c1ccccc1)[13CH3]
• InChI: InChI=1S/C16H15NO2/c1-11(16(17)19)13-8-5-9-14(10-13)15(18)12-6-3-2-4-7-12/h2-11H,1H3,(H2,17,19)/i1+1
• InChIKey: KLWMCJJRUWWDSW-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-benzoylphenyl)(3-^1^3C,3,3,3-^2H₃)propanamide
• IUPAC Traditional name: 2-(3-benzoylphenyl)(3-^1^3C,3,3,3-^2H₃)propanamide
• Synonyms: 3-Benzoyl-α-(methyl-13C,d3)benzeneacetamide; rac Ketoprofen Amide-13C,d3

Database IDs

• PubChem SID: 164228013
• PubChem CID: 71749695

CALCULATED PROPERTIES

• Acid pKa: 15.758947
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8063908
• LogD (pH = 7.4): 2.8063908
• Log P: 2.8063908
• Molar Refractivity: 74.3378 cm^3
• Polarizability: 28.712585 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - K200827

A labelled amide of Ketoprofen (K200800) with anti-inflammatory properties.

REFERENCES

• Spickett, R.G.W. et al.: Eur. J. Med. Chem., 11, 7 (1976)
• Ueno, K., et al.: J. Med. Chem., 19, 941 (1976)
• Liversidge, G.G., Anal. Profiles Drug Subs., 10, 443 (1976)