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

• ChemBase ID: 280176
• Molecular Formular: C12H8F3NO3
• Molecular Mass: 271.1920296
• Monoisotopic Mass: 271.04562778
• SMILES: c1(c(C(=O)O)cnc2c1cc(cc2)OC)C(F)(F)F
• Canonical SMILES: COc1ccc2c(c1)c(c(cn2)C(=O)O)C(F)(F)F
• InChI: InChI=1S/C12H8F3NO3/c1-19-6-2-3-9-7(4-6)10(12(13,14)15)8(5-16-9)11(17)18/h2-5H,1H3,(H,17,18)
• InChIKey: KGMCYGPOOGBRCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-4-(trifluoromethyl)quinoline-3-carboxylic acid
• IUPAC Traditional name: 6-methoxy-4-(trifluoromethyl)quinoline-3-carboxylic acid
• Synonyms: 6-methoxy-4-(trifluoromethyl)quinoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD09040801
• PubChem SID: 180665707
• PubChem CID: 16228834

CALCULATED PROPERTIES

• Acid pKa: 3.789484
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6419341
• LogD (pH = 7.4): -0.8228743
• Log P: 2.2157264
• Molar Refractivity: 59.6724 cm^3
• Polarizability: 22.968891 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.554

Product Information

• Purity: 95%