ethyl 4-hydroxy-8-(trifluoromethoxy)quinoline-3-carboxylate

• ChemBase ID: 96231
• Molecular Formular: C13H10F3NO4
• Molecular Mass: 301.2180096
• Monoisotopic Mass: 301.05619247
• SMILES: n1cc(c(c2c1c(ccc2)OC(F)(F)F)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc2c(c1O)cccc2OC(F)(F)F
• InChI: InChI=1S/C13H10F3NO4/c1-2-20-12(19)8-6-17-10-7(11(8)18)4-3-5-9(10)21-13(14,15)16/h3-6H,2H2,1H3,(H,17,18)
• InChIKey: MVLDLMQMSHLPLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-hydroxy-8-(trifluoromethoxy)quinoline-3-carboxylate
• IUPAC Traditional name: ethyl 4-hydroxy-8-(trifluoromethoxy)quinoline-3-carboxylate
• Synonyms: Ethyl 4-hydroxy-8-(trifluoromethoxy)quinoline-3-carboxylate 97%

Database IDs

• CAS Number: 175278-35-0
• MDL Number: MFCD00221480
• PubChem SID: 162082880
• PubChem CID: 2737194

CALCULATED PROPERTIES

• Acid pKa: 11.228501
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.2687283
• LogD (pH = 7.4): 4.2686687
• Log P: 4.2687316
• Molar Refractivity: 61.8044 cm^3
• Polarizability: 25.718987 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235-240°C

Safety Information

• Storage Warning: Irritant