ethyl 4-oxo-1,4-dihydroquinoline-3-carboxylate

• ChemBase ID: 41843
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: c1(c(=O)c2c([nH]c1)cccc2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C12H11NO3/c1-2-16-12(15)9-7-13-10-6-4-3-5-8(10)11(9)14/h3-7H,2H2,1H3,(H,13,14)
• InChIKey: YBEOYBKKSWUSBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-oxo-1,4-dihydroquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 4-oxo-1H-quinoline-3-carboxylate
• Synonyms: Ethyl 4-oxo-1,4-dihydro-3-quinolinecarboxylate; Ethyl 4-hydroxyquinoline-3-carboxylate; 4-Oxo-1,4-dihydro-quinoline-3-carboxylic acid ethyl ester

Database IDs

• CAS Number: 52980-28-6; 26892-90-0
• MDL Number: MFCD00173406; MFCD01314279
• PubChem SID: 162046606
• PubChem CID: 220876

CALCULATED PROPERTIES

• Acid pKa: 6.226355
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2025175
• LogD (pH = 7.4): 1.3127222
• Log P: 2.2732084
• Molar Refractivity: 60.6107 cm^3
• Polarizability: 22.371433 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 270 °C; 270°C
• Partition Coefficient: 1.889

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%