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

• ChemBase ID: 248769
• Molecular Formular: C11H8ClNO3
• Molecular Mass: 237.63912
• Monoisotopic Mass: 237.0192708
• SMILES: c1([nH]c2c(c(=O)c1)cc(cc2)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(=O)c2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C11H8ClNO3/c1-16-11(15)9-5-10(14)7-4-6(12)2-3-8(7)13-9/h2-5H,1H3,(H,13,14)
• InChIKey: HESVUOITGSAKKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-chloro-4-oxo-1,4-dihydroquinoline-2-carboxylate
• IUPAC Traditional name: methyl 6-chloro-4-oxo-1H-quinoline-2-carboxylate
• Synonyms: methyl 6-chloro-4-oxo-1,4-dihydroquinoline-2-carboxylate

Database IDs

• MDL Number: MFCD07801026
• PubChem SID: 164304679
• PubChem CID: 5200373

CALCULATED PROPERTIES

• Acid pKa: 6.748696
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5382175
• LogD (pH = 7.4): 1.9095347
• Log P: 2.5608284
• Molar Refractivity: 61.8979 cm^3
• Polarizability: 22.454449 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.133

Product Information

• Purity: 95%