ethyl 6,8-difluoro-4-hydroxyquinoline-3-carboxylate

• ChemBase ID: 99968
• Molecular Formular: C12H9F2NO3
• Molecular Mass: 253.2015664
• Monoisotopic Mass: 253.05504959
• SMILES: Fc1c2ncc(c(c2cc(c1)F)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc2c(c1O)cc(cc2F)F
• InChI: InChI=1S/C12H9F2NO3/c1-2-18-12(17)8-5-15-10-7(11(8)16)3-6(13)4-9(10)14/h3-5H,2H2,1H3,(H,15,16)
• InChIKey: NUHKASXLPYOGHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6,8-difluoro-4-hydroxyquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 6,8-difluoro-4-hydroxyquinoline-3-carboxylate
• Synonyms: Ethyl 6,8-difluoro-4-hydroxyquinoline-3-carboxylate

Database IDs

• CAS Number: 107555-38-4
• MDL Number: MFCD00173349
• PubChem SID: 162086214
• PubChem CID: 2798043

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 10.393445
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1230185
• LogD (pH = 7.4): 3.1225932
• Log P: 3.123024
• Molar Refractivity: 59.1669 cm^3
• Polarizability: 23.245985 Å^3
• Polar Surface Area: 59.42 Å^2

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%