ethyl 7-fluoro-4-hydroxyquinoline-3-carboxylate

• ChemBase ID: 805319
• Molecular Formular: C12H10FNO3
• Molecular Mass: 235.2111032
• Monoisotopic Mass: 235.06447141
• SMILES: c1(cc2c(cc1)c(c(cn2)C(=O)OCC)O)F
• Canonical SMILES: CCOC(=O)c1cnc2c(c1O)ccc(c2)F
• InChI: InChI=1S/C12H10FNO3/c1-2-17-12(16)9-6-14-10-5-7(13)3-4-8(10)11(9)15/h3-6H,2H2,1H3,(H,14,15)
• InChIKey: LDZCUWZFXKDMHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-fluoro-4-hydroxyquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 7-fluoro-4-hydroxyquinoline-3-carboxylate
• Synonyms: 7-FLUORO-4-HYDROXYQUINOLINE-3-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 26892-97-7

CALCULATED PROPERTIES

• Acid pKa: 10.445042
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9802983
• LogD (pH = 7.4): 2.9799387
• Log P: 2.9803221
• Molar Refractivity: 58.9505 cm^3
• Polarizability: 23.489826 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%