ethyl 5-chloro-8-methyl-4-oxo-1,4-dihydroquinoline-3-carboxylate

• ChemBase ID: 90107
• Molecular Formular: C13H12ClNO3
• Molecular Mass: 265.69228
• Monoisotopic Mass: 265.05057093
• SMILES: [nH]1cc(c(=O)c2c(ccc(c12)C)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c[nH]c2c(c1=O)c(Cl)ccc2C
• InChI: InChI=1S/C13H12ClNO3/c1-3-18-13(17)8-6-15-11-7(2)4-5-9(14)10(11)12(8)16/h4-6H,3H2,1-2H3,(H,15,16)
• InChIKey: WTKGYGUNJMKMLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-chloro-8-methyl-4-oxo-1,4-dihydroquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 5-chloro-8-methyl-4-oxo-1H-quinoline-3-carboxylate
• Synonyms: Ethyl 5-chloro-4-hydroxy-8-methylquinoline-3-carboxylate; Ethyl 5-chloro-1,4-dihydro-8-methyl-4-oxoquinoline-3-carboxylate

Database IDs

• MDL Number: MFCD06009651
• PubChem SID: 162076962
• PubChem CID: 612975

CALCULATED PROPERTIES

• Acid pKa: 5.8426375
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2377355
• LogD (pH = 7.4): 2.2683008
• Log P: 3.3906744
• Molar Refractivity: 70.4567 cm^3
• Polarizability: 26.053295 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant