ethyl 6-fluoro-4-oxo-1,4-dihydroquinoline-2-carboxylate

• ChemBase ID: 291448
• Molecular Formular: C12H10FNO3
• Molecular Mass: 235.2111032
• Monoisotopic Mass: 235.06447141
• SMILES: O=C(c1[nH]c2c(cc(F)cc2)c(=O)c1)OCC
• Canonical SMILES: CCOC(=O)c1cc(=O)c2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C12H10FNO3/c1-2-17-12(16)10-6-11(15)8-5-7(13)3-4-9(8)14-10/h3-6H,2H2,1H3,(H,14,15)
• InChIKey: DEPYDFBYFAIPPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-fluoro-4-oxo-1,4-dihydroquinoline-2-carboxylate
• IUPAC Traditional name: ethyl 6-fluoro-4-oxo-1H-quinoline-2-carboxylate
• Synonyms: Ethyl 6-fluoro-4-oxo-1,4-dihydroquinoline-2-carboxylate

Database IDs

• CAS Number: 16377-62-1
• MDL Number: MFCD11504932
• PubChem SID: 180676979
• PubChem CID: 22425219

CALCULATED PROPERTIES

• Acid pKa: 6.611223
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.425586
• LogD (pH = 7.4): 1.7181337
• Log P: 2.4562938
• Molar Refractivity: 62.0581 cm^3
• Polarizability: 22.10762 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%