4-hydroxy-6-(trifluoromethyl)quinoline-3-carboxylic acid

• ChemBase ID: 97712
• Molecular Formular: C11H6F3NO3
• Molecular Mass: 257.1654496
• Monoisotopic Mass: 257.02997772
• SMILES: n1cc(c(c2c1ccc(c2)C(F)(F)F)O)C(=O)O
• Canonical SMILES: OC(=O)c1cnc2c(c1O)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-hydroxy-6-(trifluoromethyl)quinoline-3-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-6-(trifluoromethyl)quinoline-3-carboxylic acid
• Synonyms: 4-hydroxy-6-(trifluoromethyl)quinoline-3-carboxylic acid; 4-Hydroxy-6-(trifluoromethyl)quinoline-3-carboxylic acid 97%

Database IDs

• CAS Number: 49713-47-5
• MDL Number: MFCD00236691
• PubChem SID: 162084275
• PubChem CID: 2775138

CALCULATED PROPERTIES

• Acid pKa: 3.655906
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0096664
• LogD (pH = 7.4): -0.3655077
• Log P: 3.0127666
• Molar Refractivity: 55.1901 cm^3
• Polarizability: 21.102243 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%