3-bromo-6-methyl-4-(trifluoromethyl)-[1,2]thiazolo[5,4-b]pyridine

• ChemBase ID: 309037
• Molecular Formular: C8H4BrF3N2S
• Molecular Mass: 297.0949696
• Monoisotopic Mass: 295.9230658
• SMILES: c12c(snc2Br)nc(cc1C(F)(F)F)C
• Canonical SMILES: Cc1nc2snc(c2c(c1)C(F)(F)F)Br
• InChI: InChI=1S/C8H4BrF3N2S/c1-3-2-4(8(10,11)12)5-6(9)14-15-7(5)13-3/h2H,1H3
• InChIKey: XXVIPNOTHSIXQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-6-methyl-4-(trifluoromethyl)-[1,2]thiazolo[5,4-b]pyridine
• IUPAC Traditional name: 3-bromo-6-methyl-4-(trifluoromethyl)-[1,2]thiazolo[5,4-b]pyridine
• Synonyms: 3-bromo-6-methyl-4-(trifluoromethyl)isothiazolo[5,4-b]pyridine

Database IDs

• CAS Number: 296797-19-8
• MDL Number: MFCD00470227

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1717248
• LogD (pH = 7.4): 3.171725
• Log P: 3.171725
• Molar Refractivity: 55.0592 cm^3
• Polarizability: 20.339527 Å^3
• Polar Surface Area: 25.78 Å^2