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

• ChemBase ID: 60260
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: c1ccc2c(c1)C(CC(=O)N2)C(=O)OC
• Canonical SMILES: COC(=O)C1CC(=O)Nc2c1cccc2
• InChI: InChI=1S/C11H11NO3/c1-15-11(14)8-6-10(13)12-9-5-3-2-4-7(8)9/h2-5,8H,6H2,1H3,(H,12,13)
• InChIKey: XSQXXTZNJGFELQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11935978
• PubChem SID: 162026001
• PubChem CID: 11241174

CALCULATED PROPERTIES

• Acid pKa: 13.698378
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8852574
• LogD (pH = 7.4): 0.8852572
• Log P: 0.8852574
• Molar Refractivity: 55.1949 cm^3
• Polarizability: 20.789282 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false