ethyl 2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxylate

• ChemBase ID: 60261
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: c1ccc2c(c1)C(CC(=O)N2)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1CC(=O)Nc2c1cccc2
• InChI: InChI=1S/C12H13NO3/c1-2-16-12(15)9-7-11(14)13-10-6-4-3-5-8(9)10/h3-6,9H,2,7H2,1H3,(H,13,14)
• InChIKey: WSBUDAJUVYHBLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxylate
• IUPAC Traditional name: ethyl 2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate
• Synonyms: Ethyl 2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxylate

Database IDs

• MDL Number: MFCD19103317
• PubChem SID: 162026002
• PubChem CID: 589874

CALCULATED PROPERTIES

• Acid pKa: 13.698376
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2420654
• LogD (pH = 7.4): 1.2420652
• Log P: 1.2420654
• Molar Refractivity: 59.9435 cm^3
• Polarizability: 22.623335 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false