ethyl 4-oxo-4-(pyridin-3-yl)butanoate

• ChemBase ID: 168711
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: c1cncc(c1)C(=O)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCC(=O)c1cccnc1
• InChI: InChI=1S/C11H13NO3/c1-2-15-11(14)6-5-10(13)9-4-3-7-12-8-9/h3-4,7-8H,2,5-6H2,1H3
• InChIKey: PCCAREBWDSOBIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-oxo-4-(pyridin-3-yl)butanoate
• IUPAC Traditional name: ethyl 4-oxo-4-(pyridin-3-yl)butanoate
• Synonyms: Ethyl 4-Oxo-4-(3-pyridyl)butanoate; ethyl 4-oxo-4-(pyridin-3-yl)butanoate

Database IDs

• CAS Number: 59086-27-0
• MDL Number: MFCD01320356
• PubChem SID: 162262843
• PubChem CID: 4248889

CALCULATED PROPERTIES

• Acid pKa: 13.057028
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6329731
• LogD (pH = 7.4): 0.64068526
• Log P: 0.6407857
• Molar Refractivity: 54.7149 cm^3
• Polarizability: 21.317558 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane
• Apperance: Light Yellow Oil
• Boiling Point: 99-100°C/0.035 Torr
• Hydrophobicity(logP): 1.157

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - E925400

Precursor of N-substituted cotinine analogues as well as norcotinine.

REFERENCES

• J. Org. Chem., 43, 2860 (1978)