ethyl 5,7-dimethoxy-4-oxo-1,4-dihydroquinoline-3-carboxylate

• ChemBase ID: 273890
• Molecular Formular: C14H15NO5
• Molecular Mass: 277.2726
• Monoisotopic Mass: 277.09502259
• SMILES: c1(c(=O)c2c([nH]c1)cc(cc2OC)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c[nH]c2c(c1=O)c(OC)cc(c2)OC
• InChI: InChI=1S/C14H15NO5/c1-4-20-14(17)9-7-15-10-5-8(18-2)6-11(19-3)12(10)13(9)16/h5-7H,4H2,1-3H3,(H,15,16)
• InChIKey: ADEAMHUSQBWKCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5,7-dimethoxy-4-oxo-1,4-dihydroquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 5,7-dimethoxy-4-oxo-1H-quinoline-3-carboxylate
• Synonyms: ethyl 5,7-dimethoxy-4-oxo-1,4-dihydroquinoline-3-carboxylate

Database IDs

• MDL Number: MFCD20534936
• PubChem SID: 164329800
• PubChem CID: 12956460

CALCULATED PROPERTIES

• Acid pKa: 5.8725166
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8134025
• LogD (pH = 7.4): 0.8455751
• Log P: 1.9578658
• Molar Refractivity: 73.5371 cm^3
• Polarizability: 27.457586 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 257 - 259°C
• Hydrophobicity(logP): 0.889

Product Information

• Purity: 95%