3-bromo-4,6-dimethyl-[1,2]thiazolo[5,4-b]pyridine

• ChemBase ID: 308920
• Molecular Formular: C8H7BrN2S
• Molecular Mass: 243.12358
• Monoisotopic Mass: 241.95133123
• SMILES: c12c(c(ns1)Br)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)c2c(n1)snc2Br
• InChI: InChI=1S/C8H7BrN2S/c1-4-3-5(2)10-8-6(4)7(9)11-12-8/h3H,1-2H3
• InChIKey: GQVKRDRDFJTFEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4,6-dimethyl-[1,2]thiazolo[5,4-b]pyridine
• IUPAC Traditional name: 3-bromo-4,6-dimethyl-[1,2]thiazolo[5,4-b]pyridine
• Synonyms: 3-bromo-4,6-dimethylisothiazolo[5,4-b]pyridine

Database IDs

• CAS Number: 61889-26-7
• MDL Number: MFCD00854729

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8072958
• LogD (pH = 7.4): 2.807298
• Log P: 2.807298
• Molar Refractivity: 54.1267 cm^3
• Polarizability: 20.518677 Å^3
• Polar Surface Area: 25.78 Å^2