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

• ChemBase ID: 10272
• Molecular Formular: C13H10F3NO3
• Molecular Mass: 285.2186096
• Monoisotopic Mass: 285.06127785
• SMILES: c1c(ccc2c1c(c(cn2)C(=O)OCC)O)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1cnc2c(c1O)cc(cc2)C(F)(F)F
• InChI: InChI=1S/C13H10F3NO3/c1-2-20-12(19)9-6-17-10-4-3-7(13(14,15)16)5-8(10)11(9)18/h3-6H,2H2,1H3,(H,17,18)
• InChIKey: SPGPSFWOMJQSDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-hydroxy-6-(trifluoromethyl)quinoline-3-carboxylate
• IUPAC Traditional name: ethyl 4-hydroxy-6-(trifluoromethyl)quinoline-3-carboxylate
• Synonyms: 3-(Ethoxycarbonyl)-6-(trifluoromethyl)quinolin-4-ol; 3-(Ethoxycarbonyl)-4-hydroxy-6-(trifluoromethyl)quinoline; Ethyl 4-hydroxy-6-(trifluoromethyl)quinoline-3-carboxylate; Ethyl 4-hydroxy-6-(trifluoromethyl)-3-quinolinecarboxylate

Database IDs

• CAS Number: 26893-12-9
• MDL Number: MFCD00173369
• PubChem SID: 160973579
• PubChem CID: 2737196

CALCULATED PROPERTIES

• Acid pKa: 10.322906
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7154117
• LogD (pH = 7.4): 3.7149596
• Log P: 3.7154686
• Molar Refractivity: 64.7078 cm^3
• Polarizability: 24.941301 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 336 (dec) °C; 336(dec.)°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 98%