ethyl 4-oxo-4-(pyridin-4-yl)butanoate

• ChemBase ID: 176049
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: c1nccc(c1)C(=O)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCC(=O)c1ccncc1
• InChI: InChI=1S/C11H13NO3/c1-2-15-11(14)4-3-10(13)9-5-7-12-8-6-9/h5-8H,2-4H2,1H3
• InChIKey: JFPRUEOYDZHTQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-oxo-4-(pyridin-4-yl)butanoate
• IUPAC Traditional name: ethyl 4-oxo-4-(pyridin-4-yl)butanoate
• Synonyms: γ-oxo-4-Pyridinebutanoic Acid Ethyl Estee; Ethyl 4-Oxo-4-(4-pyridyl)butyrate; γ-Oxo-4-pyridinebutyric Acid Ethyl Ester

Database IDs

• CAS Number: 25370-46-1
• PubChem SID: 164231959
• PubChem CID: 10943675

CALCULATED PROPERTIES

• Acid pKa: 13.311098
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6393435
• LogD (pH = 7.4): 0.6407669
• Log P: 0.6407857
• Molar Refractivity: 54.7149 cm^3
• Polarizability: 21.317556 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - O859195

γ-Pyridyl- and γ-quinolylbutyrolactones as potential anthelmintics.

REFERENCES

• Chin-Joe, I., et al.: Biotechnol. Bioeng., 69, 370 (2000)
• Pizer, E., et al.: Cancer Res., 60, 213 (2000)