6-methyl-5-(4-phenyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylic acid

• ChemBase ID: 100996
• Molecular Formular: C17H11F3N2O2S
• Molecular Mass: 364.3416496
• Monoisotopic Mass: 364.04933326
• SMILES: c1(nc(cs1)c1ccccc1)c1cc(c(nc1C)C(F)(F)F)C(=O)O
• Canonical SMILES: Cc1nc(c(cc1c1scc(n1)c1ccccc1)C(=O)O)C(F)(F)F
• InChI: InChI=1S/C17H11F3N2O2S/c1-9-11(7-12(16(23)24)14(21-9)17(18,19)20)15-22-13(8-25-15)10-5-3-2-4-6-10/h2-8H,1H3,(H,23,24)
• InChIKey: AXBBYZUKIKQBNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-5-(4-phenyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-methyl-5-(4-phenyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylic acid
• Synonyms: 6-methyl-5-(4-phenyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)nicotinic acid

Database IDs

• CAS Number: 651004-85-2
• MDL Number: MFCD01312061
• PubChem SID: 162087863
• PubChem CID: 2795963

CALCULATED PROPERTIES

• Acid pKa: 3.6216562
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6479452
• LogD (pH = 7.4): 1.1886008
• Log P: 4.524864
• Molar Refractivity: 96.4247 cm^3
• Polarizability: 33.57444 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%