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

• ChemBase ID: 10206
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: c1cnccc1C(=O)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(=O)c1ccncc1
• InChI: InChI=1S/C10H11NO3/c1-2-14-10(13)7-9(12)8-3-5-11-6-4-8/h3-6H,2,7H2,1H3
• InChIKey: PCJNYGPKMQQCPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-oxo-3-(pyridin-4-yl)propanoate
• IUPAC Traditional name: ethyl 3-oxo-3-(pyridin-4-yl)propanoate
• Synonyms: ethyl 3-oxo-3-pyridin-4-ylpropanoate; Ethyl 3-oxo-3-(pyridin-4-yl)propanoate; Ethyl isonicotinoylacetate

Database IDs

• CAS Number: 26377-17-3
• MDL Number: MFCD00094021
• PubChem SID: 160973513
• PubChem CID: 2735202

CALCULATED PROPERTIES

• Molar Refractivity: 50.1657 cm^3
• Polarizability: 19.48409 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.299278
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7069772
• LogD (pH = 7.4): 0.7075898
• Log P: 0.70815134

PROPERTIES

Physical Property

• Melting Point: 53-59°C; 56-59°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%