ethyl 8-fluoro-4-hydroxyquinoline-3-carboxylate

• ChemBase ID: 96832
• Molecular Formular: C12H10FNO3
• Molecular Mass: 235.2111032
• Monoisotopic Mass: 235.06447141
• SMILES: n1cc(c(c2c1c(ccc2)F)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc2c(c1O)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-hydroxyquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 8-fluoro-4-hydroxyquinoline-3-carboxylate
• Synonyms: ethyl 8-fluoro-4-hydroxy-3-quinolinecarboxylate; Ethyl 8-fluoro-4-hydroxyquinoline-3-carboxylate

Database IDs

• CAS Number: 63010-69-5; 71083-06-2
• MDL Number: MFCD00052242
• PubChem SID: 162083478
• PubChem CID: 707160

CALCULATED PROPERTIES

• Acid pKa: 10.450432
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9803164
• LogD (pH = 7.4): 2.9799442
• Log P: 2.9803221
• Molar Refractivity: 58.9505 cm^3
• Polarizability: 23.496094 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217-219°C
• Partition Coefficient: 2.228

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 97%; 98%