methyl 6-methoxy-4-oxo-1,4-dihydroquinoline-2-carboxylate

• ChemBase ID: 50916
• Molecular Formular: C12H11NO4
• Molecular Mass: 233.22004
• Monoisotopic Mass: 233.06880784
• SMILES: c1([nH]c2c(c(=O)c1)cc(cc2)OC)C(=O)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)cc([nH]2)C(=O)OC
• InChI: InChI=1S/C12H11NO4/c1-16-7-3-4-9-8(5-7)11(14)6-10(13-9)12(15)17-2/h3-6H,1-2H3,(H,13,14)
• InChIKey: KDMHMHBQWSJHSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-methoxy-4-oxo-1,4-dihydroquinoline-2-carboxylate
• IUPAC Traditional name: methyl 6-methoxy-4-oxo-1H-quinoline-2-carboxylate
• Synonyms: 6-Methoxy-4-oxo-1,4-dihydro-quinoline-2-carboxylic acid methyl ester

Database IDs

• CAS Number: 82633-20-3
• MDL Number: MFCD07801027
• PubChem SID: 162055679
• PubChem CID: 5200374

CALCULATED PROPERTIES

• Acid pKa: 6.746106
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7763703
• LogD (pH = 7.4): 1.1461743
• Log P: 1.7991126
• Molar Refractivity: 63.5563 cm^3
• Polarizability: 23.078867 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false