ethyl 4-oxo-1,4-dihydroquinoline-2-carboxylate

• ChemBase ID: 795980
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: c1cc2c(cc1)c(=O)cc([nH]2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(=O)c2c([nH]1)cccc2
• InChI: InChI=1S/C12H11NO3/c1-2-16-12(15)10-7-11(14)8-5-3-4-6-9(8)13-10/h3-7H,2H2,1H3,(H,13,14)
• InChIKey: UACLREXZGKWWIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-oxo-1,4-dihydroquinoline-2-carboxylate
• IUPAC Traditional name: ethyl 4-oxo-1H-quinoline-2-carboxylate
• Synonyms: ethyl 4-oxo-1,4-dihydroquinoline-2-carboxylate 4-oxo-1,4-dihydro-quinoline-2-carboxylic acid ethyl ester

Database IDs

• CAS Number: 13720-90-6

CALCULATED PROPERTIES

• Acid pKa: 6.953187
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2993197
• LogD (pH = 7.4): 1.7907387
• Log P: 2.3135917
• Molar Refractivity: 61.8417 cm^3
• Polarizability: 22.371605 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%