ethyl 2-oxo-3-(quinolin-2-yl)propanoate

• ChemBase ID: 230633
• Molecular Formular: C14H13NO3
• Molecular Mass: 243.25792
• Monoisotopic Mass: 243.08954328
• SMILES: n1c(CC(=O)C(=O)OCC)ccc2c1cccc2
• Canonical SMILES: CCOC(=O)C(=O)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C14H13NO3/c1-2-18-14(17)13(16)9-11-8-7-10-5-3-4-6-12(10)15-11/h3-8H,2,9H2,1H3
• InChIKey: ORRFCFGNBCDGIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-oxo-3-(quinolin-2-yl)propanoate
• IUPAC Traditional name: ethyl 2-oxo-3-(quinolin-2-yl)propanoate
• Synonyms: 2-Oxo-3-quinolin-2-yl-propionic acid ethyl ester

Database IDs

• CAS Number: 13119-76-1
• MDL Number: MFCD00971095
• PubChem SID: 164286543
• PubChem CID: 2063663

CALCULATED PROPERTIES

• Acid pKa: 10.712685
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1722374
• LogD (pH = 7.4): 3.1794243
• Log P: 3.179754
• Molar Refractivity: 65.7786 cm^3
• Polarizability: 26.983469 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 1.736

Product Information

• Purity: 95%