6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid

• ChemBase ID: 179101
• Molecular Formular: C14H10F3NO2
• Molecular Mass: 281.2299096
• Monoisotopic Mass: 281.06636323
• SMILES: c1cc(ccc1C(F)(F)F)c1nc(ccc1C(=O)O)C
• Canonical SMILES: Cc1ccc(c(n1)c1ccc(cc1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C14H10F3NO2/c1-8-2-7-11(13(19)20)12(18-8)9-3-5-10(6-4-9)14(15,16)17/h2-7H,1H3,(H,19,20)
• InChIKey: YUGUBPKDGLBTIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
• Synonyms: 6-Methyl-2-[4-(trifluoromethyl)phenyl]-3-pyridinecarboxylic Acid; 2-[(4-Trifluoromethyl)phenyl]-6-methyl Nicotinic Acid

Database IDs

• CAS Number: 883241-16-5
• PubChem SID: 164235011
• PubChem CID: 29987752

CALCULATED PROPERTIES

• Acid pKa: 2.3582878
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5890305
• LogD (pH = 7.4): 0.1966328
• Log P: 2.0093029
• Molar Refractivity: 66.4867 cm^3
• Polarizability: 25.515017 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T791345

Shows MTP inhibitory effects.