4-hydroxy-8-(trifluoromethyl)quinoline-3-carboxylic acid

• ChemBase ID: 6739
• Molecular Formular: C11H6F3NO3
• Molecular Mass: 257.1654496
• Monoisotopic Mass: 257.02997772
• SMILES: c1cc(c2c(c1)c(c(cn2)C(=O)O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1cnc2c(c1O)cccc2C(F)(F)F
• InChI: InChI=1S/C11H6F3NO3/c12-11(13,14)7-3-1-2-5-8(7)15-4-6(9(5)16)10(17)18/h1-4H,(H,15,16)(H,17,18)
• InChIKey: GQZVPBYGGIQINZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-8-(trifluoromethyl)quinoline-3-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-8-(trifluoromethyl)quinoline-3-carboxylic acid
• Synonyms: 4-Hydroxy-8-(trifluoromethyl)-3-quinoline-carboxylic acid; 4-hydroxy-8-(trifluoromethyl)quinoline-3-carboxylic acid; 4-Hydroxy-8-(trifluoromethyl)quinoline-3-carboxylic acid 97%

Database IDs

• CAS Number: 23779-95-5
• MDL Number: MFCD00047603
• PubChem SID: 160970046
• PubChem CID: 90260

CALCULATED PROPERTIES

• Acid pKa: 3.463572
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9820035
• LogD (pH = 7.4): -0.37436387
• Log P: 3.0127666
• Molar Refractivity: 55.1901 cm^3
• Polarizability: 21.105713 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.199

Safety Information

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

Product Information

• Purity: 95%; 97%