ethyl 2-oxo-2-(2H5)phenylacetate

• ChemBase ID: 168423
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: c1cccc(c1)C(=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)c1ccccc1
• InChI: InChI=1S/C10H10O3/c1-2-13-10(12)9(11)8-6-4-3-5-7-8/h3-7H,2H2,1H3
• InChIKey: QKLCQKPAECHXCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-oxo-2-(^2H₅)phenylacetate
• IUPAC Traditional name: ethyl 2-oxo-2-(^2H₅)phenylacetate
• Synonyms: α-Oxo-benzeneacetic-d5 Acid Ethyl Ester; Phenyl-glyoxylic-d5 Acid Ethyl Ester; 2-Oxo-2-phenylacetic-d5 Acid Ethyl Ester; Ethyl 2-Oxo-2-phenylacetate-d5; Ethyl 2-Phenyl-2-oxoacetate-d5; NSC 6766-d5; Phenylglyoxylic-d5 Acid Ethyl Ester; Ethyl Benzoylformate-d5

Database IDs

• CAS Number: 1025892-26-5
• PubChem SID: 162262555
• PubChem CID: 10487707

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.226523
• LogD (pH = 7.4): 2.226523
• Log P: 2.226523
• Molar Refractivity: 47.7734 cm^3
• Polarizability: 18.537601 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - E899987

Intermediate in the production of labelled Cephalexin.

REFERENCES

• Pennacchio, A., et al.: App. Env. Microbiol., 74, 3949 (2008)
• Afoakwa, E., et al.: Food Chem., 113, 208 (2008)