ethyl 2-oxo-3-(pyridin-4-yl)propanoate

• ChemBase ID: 259703
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: C(=O)(C(=O)OCC)Cc1ccncc1
• Canonical SMILES: CCOC(=O)C(=O)Cc1ccncc1
• InChI: InChI=1S/C10H11NO3/c1-2-14-10(13)9(12)7-8-3-5-11-6-4-8/h3-6H,2,7H2,1H3
• InChIKey: HQQNCGGAZBRDJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-oxo-3-(pyridin-4-yl)propanoate
• IUPAC Traditional name: ethyl 2-oxo-3-(pyridin-4-yl)propanoate
• Synonyms: ethyl 2-oxo-3-(pyridin-4-yl)propanoate

Database IDs

• MDL Number: MFCD11858126
• PubChem SID: 164315613
• PubChem CID: 15014178

CALCULATED PROPERTIES

• Acid pKa: 11.519527
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.304963
• LogD (pH = 7.4): 1.4168494
• Log P: 1.4185767
• Molar Refractivity: 50.0724 cm^3
• Polarizability: 19.499912 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.352

Product Information

• Purity: 95%