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

• ChemBase ID: 240777
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(=O)c2c([nH]1)cccc2
• InChI: InChI=1S/C11H9NO3/c1-15-11(14)9-6-10(13)7-4-2-3-5-8(7)12-9/h2-6H,1H3,(H,12,13)
• InChIKey: RMPKIWQIHSVNCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-oxo-1,4-dihydroquinoline-2-carboxylate
• IUPAC Traditional name: methyl 4-oxo-1H-quinoline-2-carboxylate
• Synonyms: methyl 4-oxo-1,4-dihydroquinoline-2-carboxylate

Database IDs

• MDL Number: MFCD05863475
• PubChem SID: 164296687
• PubChem CID: 821167

CALCULATED PROPERTIES

• Acid pKa: 6.9625864
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9428121
• LogD (pH = 7.4): 1.4396962
• Log P: 1.9567839
• Molar Refractivity: 57.0931 cm^3
• Polarizability: 20.536669 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 225°C
• Hydrophobicity(logP): 0.399

Product Information

• Purity: 95%