ethyl 6-chloro-4-oxo-1,4-dihydroquinoline-3-carboxylate

• ChemBase ID: 289629
• Molecular Formular: C12H10ClNO3
• Molecular Mass: 251.6657
• Monoisotopic Mass: 251.03492087
• SMILES: O=C(c1c[nH]c2c(cc(Cl)cc2)c1=O)OCC
• Canonical SMILES: CCOC(=O)c1c[nH]c2c(c1=O)cc(cc2)Cl
• InChI: InChI=1S/C12H10ClNO3/c1-2-17-12(16)9-6-14-10-4-3-7(13)5-8(10)11(9)15/h3-6H,2H2,1H3,(H,14,15)
• InChIKey: ABZXBXREXPKTCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-chloro-4-oxo-1,4-dihydroquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 6-chloro-4-oxo-1H-quinoline-3-carboxylate
• Synonyms: Ethyl 6-chloro-4-oxo-1,4-dihydroquinoline-3-carboxylate

Database IDs

• CAS Number: 79607-22-0
• PubChem SID: 180675160
• PubChem CID: 718113

CALCULATED PROPERTIES

• Acid pKa: 6.033328
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7719903
• LogD (pH = 7.4): 1.8265736
• Log P: 2.877253
• Molar Refractivity: 65.4155 cm^3
• Polarizability: 24.28097 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%