ethyl 4-hydroxy-6-(trifluoromethoxy)quinoline-3-carboxylate

• ChemBase ID: 9936
• Molecular Formular: C13H10F3NO4
• Molecular Mass: 301.2180096
• Monoisotopic Mass: 301.05619247
• SMILES: c1(ccc2c(c1)c(c(cn2)C(=O)OCC)O)OC(F)(F)F
• Canonical SMILES: CCOC(=O)c1cnc2c(c1O)cc(cc2)OC(F)(F)F
• InChI: InChI=1S/C13H10F3NO4/c1-2-20-12(19)9-6-17-10-4-3-7(21-13(14,15)16)5-8(10)11(9)18/h3-6H,2H2,1H3,(H,17,18)
• InChIKey: FLAKCZOPSFMNJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-hydroxy-6-(trifluoromethoxy)quinoline-3-carboxylate
• IUPAC Traditional name: ethyl 4-hydroxy-6-(trifluoromethoxy)quinoline-3-carboxylate
• Synonyms: Ethyl 4-hydroxy-6-(trifluoromethoxy)quinoline-3-carboxylate; Ethyl 4-hydroxy-6-(trifluoromethoxy)quinoline-3-carboxylate 97%

Database IDs

• CAS Number: 175203-85-7
• MDL Number: MFCD00219847
• PubChem SID: 160973243
• PubChem CID: 723202

CALCULATED PROPERTIES

• Acid pKa: 10.466586
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.2686696
• LogD (pH = 7.4): 4.2683654
• Log P: 4.2687316
• Molar Refractivity: 61.8044 cm^3
• Polarizability: 25.712795 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 297-305°C; 297-305(dec.)°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 98%