5-benzoyl-2,3-dihydro-1H-pyrrolizin-1-one

• ChemBase ID: 172081
• Molecular Formular: C14H11NO2
• Molecular Mass: 225.24264
• Monoisotopic Mass: 225.0789786
• SMILES: C1CC(=O)c2n1c(cc2)C(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccc2n1CCC2=O)c1ccccc1
• InChI: InChI=1S/C14H11NO2/c16-13-8-9-15-11(13)6-7-12(15)14(17)10-4-2-1-3-5-10/h1-7H,8-9H2
• InChIKey: NFKBMHXYCKRXPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzoyl-2,3-dihydro-1H-pyrrolizin-1-one
• IUPAC Traditional name: 5-benzoyl-2,3-dihydropyrrolizin-1-one
• Synonyms: 5-Benzoyl-2,3-dihydro-1H-pyrrolizin-1-one; 1-Keto Ketorolac

Database IDs

• CAS Number: 113502-52-6
• PubChem SID: 164227991
• PubChem CID: 57357361

CALCULATED PROPERTIES

• Acid pKa: 15.603029
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0721505
• LogD (pH = 7.4): 2.0721505
• Log P: 2.0721505
• Molar Refractivity: 64.5871 cm^3
• Polarizability: 24.537178 Å^3
• Polar Surface Area: 39.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - K195300

Ketorolac impurity.

REFERENCES

• Mroszczak, E., et al.: Drug Metab. Dispos., 15, 618 (1987)
• Gillis, J., et al.: Drugs, 53, 139 (1987)