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

• ChemBase ID: 10274
• Molecular Formular: C13H10F3NO3
• Molecular Mass: 285.2186096
• Monoisotopic Mass: 285.06127785
• SMILES: c1cc(c2c(c1)c(c(cn2)C(=O)OCC)O)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1cnc2c(c1O)cccc2C(F)(F)F
• InChI: InChI=1S/C13H10F3NO3/c1-2-20-12(19)8-6-17-10-7(11(8)18)4-3-5-9(10)13(14,15)16/h3-6H,2H2,1H3,(H,17,18)
• InChIKey: XSNJFNKOHAUNPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-hydroxy-8-(trifluoromethyl)quinoline-3-carboxylate
• IUPAC Traditional name: ethyl 4-hydroxy-8-(trifluoromethyl)quinoline-3-carboxylate
• Synonyms: Ethyl 4-hydroxy-8-(trifluoromethyl)quinoline-3-carboxylate; 4-HYDROXY-8-(TRIFLUOROMETHYL)QUINOLINE-3-CARBOXYLIC ETHYL ESTER

Database IDs

• CAS Number: 23851-84-5
• MDL Number: MFCD00173387
• PubChem SID: 160973581
• PubChem CID: 266337

CALCULATED PROPERTIES

• Acid pKa: 10.29754
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7154553
• LogD (pH = 7.4): 3.7149315
• Log P: 3.7154686
• Molar Refractivity: 64.7078 cm^3
• Polarizability: 24.94486 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 97%; 98%