1-ethyl-8-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

• ChemBase ID: 117235
• Molecular Formular: C12H10FNO3
• Molecular Mass: 235.2111032
• Monoisotopic Mass: 235.06447141
• SMILES: c1(c(=O)c2c(n(c1)CC)c(F)ccc2)C(=O)O
• Canonical SMILES: CCn1cc(C(=O)O)c(=O)c2c1c(F)ccc2
• InChI: InChI=1S/C12H10FNO3/c1-2-14-6-8(12(16)17)11(15)7-4-3-5-9(13)10(7)14/h3-6H,2H2,1H3,(H,16,17)
• InChIKey: ROYHFHJBEQYVLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-8-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC Traditional name: 1-ethyl-8-fluoro-4-oxoquinoline-3-carboxylic acid
• Synonyms: 1-Ethyl-8-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD11058036
• PubChem SID: 162101962
• PubChem CID: 27369179

CALCULATED PROPERTIES

• Acid pKa: 5.9256854
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7342834
• LogD (pH = 7.4): 0.38777754
• Log P: 1.8726153
• Molar Refractivity: 60.2928 cm^3
• Polarizability: 21.870264 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.166

Product Information

• Purity: 95+%