4-oxo-4-(pyridin-4-yl)butanoic acid

• ChemBase ID: 176048
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: c1nccc(c1)C(=O)CCC(=O)O
• Canonical SMILES: O=C(c1ccncc1)CCC(=O)O
• InChI: InChI=1S/C9H9NO3/c11-8(1-2-9(12)13)7-3-5-10-6-4-7/h3-6H,1-2H2,(H,12,13)
• InChIKey: QHBYZGQLPMSIFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-4-(pyridin-4-yl)butanoic acid
• IUPAC Traditional name: 4-oxo-4-(pyridin-4-yl)butanoic acid
• Synonyms: γ-Oxo-4-pyridinebutanoic Acid; 3-Isonicotinoylpropionic Acid; γ-Oxo-4-pyridinebutyric Acid

Database IDs

• CAS Number: 5693-75-4
• PubChem SID: 164231958
• PubChem CID: 2760270

CALCULATED PROPERTIES

• Acid pKa: 2.6941385
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7691419
• LogD (pH = 7.4): -3.207091
• Log P: -0.3632579
• Molar Refractivity: 45.1972 cm^3
• Polarizability: 17.411995 Å^3
• Polar Surface Area: 67.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - O859190

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)