methyl 2-(3-benzoylphenyl)(3-13C,3,3,3-2H3)propanoate

• ChemBase ID: 172101
• Molecular Formular: C17H16O3
• Molecular Mass: 269.29979484
• Monoisotopic Mass: 269.11329921
• SMILES: c1cccc(c1)C(=O)c1cccc(c1)C(C(=O)OC)[13CH3]
• Canonical SMILES: COC(=O)C(c1cccc(c1)C(=O)c1ccccc1)[13CH3]
• InChI: InChI=1S/C17H16O3/c1-12(17(19)20-2)14-9-6-10-15(11-14)16(18)13-7-4-3-5-8-13/h3-12H,1-2H3/i1+1
• InChIKey: BIOCOYIPJQMGTN-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-benzoylphenyl)(3-^1^3C,3,3,3-^2H₃)propanoate
• IUPAC Traditional name: methyl 2-(3-benzoylphenyl)(3-^1^3C,3,3,3-^2H₃)propanoate
• Synonyms: 3-Benzoyl-α-methyl-13CD3-benzeneacetic Acid Methyl Ester; Ketoprofen-13CD3 Methyl Ester

Database IDs

• PubChem SID: 164228011
• PubChem CID: 46782026

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7592275
• LogD (pH = 7.4): 3.7592275
• Log P: 3.7592275
• Molar Refractivity: 77.2847 cm^3
• Polarizability: 30.106052 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Light Yellow Oil

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - K200822

An intermediate for the synthesis of Labelled Ketoprofen.

REFERENCES

• Derewenda, Z., et al.: J. Mol. Biol., 227, 818 (1992)
• Grochulski, P., et al.: J. Biol. Chem., 268, 12843 (1993).