N-{5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl}acetamide

• ChemBase ID: 69166
• Molecular Formular: C8H6BrN3OS
• Molecular Mass: 272.12174
• Monoisotopic Mass: 270.94149483
• SMILES: C(=O)(C)Nc1sc2c(ccc(n2)Br)n1
• Canonical SMILES: CC(=O)Nc1nc2c(s1)nc(cc2)Br
• InChI: InChI=1S/C8H6BrN3OS/c1-4(13)10-8-11-5-2-3-6(9)12-7(5)14-8/h2-3H,1H3,(H,10,11,13)
• InChIKey: JHGFPKWDFAFFFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl}acetamide
• IUPAC Traditional name: N-{5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl}acetamide
• Synonyms: N-(5-Bromothiazolo[5,4-b]pyridin-2-yl)acetamide

Database IDs

• CAS Number: 1112982-76-9
• MDL Number: MFCD18205971
• PubChem SID: 162034895
• PubChem CID: 56763853

CALCULATED PROPERTIES

• Acid pKa: 10.779896
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1594942
• LogD (pH = 7.4): 2.1593244
• Log P: 2.1594963
• Molar Refractivity: 57.7257 cm^3
• Polarizability: 21.98725 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%