ethyl 8-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate

• ChemBase ID: 6847
• Molecular Formular: C12H10FNO3
• Molecular Mass: 235.2111032
• Monoisotopic Mass: 235.06447141
• SMILES: c1cc(c2c(c1)c(=O)c(c[nH]2)C(=O)OCC)F
• Canonical SMILES: CCOC(=O)c1c[nH]c2c(c1=O)cccc2F
• InChI: InChI=1S/C12H10FNO3/c1-2-17-12(16)8-6-14-10-7(11(8)15)4-3-5-9(10)13/h3-6H,2H2,1H3,(H,14,15)
• InChIKey: MPUYCZQHTGRPNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 8-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 8-fluoro-4-oxo-1H-quinoline-3-carboxylate
• Synonyms: Ethyl 1,4-dihydro-8-fluoro-4-oxoquinoline-3-carboxylate; Ethyl 8-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate

Database IDs

• CAS Number: 71083-06-2
• MDL Number: MFCD00052242
• PubChem SID: 160970154
• PubChem CID: 707160

CALCULATED PROPERTIES

• Acid pKa: 5.4800987
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.126898
• LogD (pH = 7.4): 1.2020599
• Log P: 2.4159102
• Molar Refractivity: 60.8271 cm^3
• Polarizability: 22.108955 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217-219°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false