4-oxo-6-(trifluoromethyl)-1,4-dihydroquinoline-3-carboxylic acid

• ChemBase ID: 6733
• Molecular Formular: C11H6F3NO3
• Molecular Mass: 257.1654496
• Monoisotopic Mass: 257.02997772
• SMILES: [nH]1cc(c(=O)c2c1ccc(c2)C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1c[nH]c2c(c1=O)cc(cc2)C(F)(F)F
• InChI: InChI=1S/C11H6F3NO3/c12-11(13,14)5-1-2-8-6(3-5)9(16)7(4-15-8)10(17)18/h1-4H,(H,15,16)(H,17,18)
• InChIKey: VUPSPASQZKLXMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-6-(trifluoromethyl)-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC Traditional name: 4-oxo-6-(trifluoromethyl)-1H-quinoline-3-carboxylic acid
• Synonyms: 1,4-Dihydro-4-oxo-6-(trifluoromethyl)quinoline-3-carboxylic acid; 4-Oxo-6-(trifluoromethyl)-1,4-dihydro-3-quinolinecarboxylic acid

Database IDs

• CAS Number: 641993-21-7,49713-47-5; 49713-47-5
• MDL Number: MFCD00206334
• PubChem SID: 160970040
• PubChem CID: 2775138

CALCULATED PROPERTIES

• Acid pKa: 5.6413918
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.184108
• LogD (pH = 7.4): 0.9383482
• Log P: 2.4150214
• Molar Refractivity: 57.0667 cm^3
• Polarizability: 19.832699 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 270 - 272 °C; 270-272°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 97%