1-(2-bromo-1,3-thiazol-5-yl)ethan-1-one

• ChemBase ID: 814162
• Molecular Formular: C5H4BrNOS
• Molecular Mass: 206.06036
• Monoisotopic Mass: 204.91969675
• SMILES: C(=O)(C)c1sc(nc1)Br
• Canonical SMILES: CC(=O)c1cnc(s1)Br
• InChI: InChI=1S/C5H4BrNOS/c1-3(8)4-2-7-5(6)9-4/h2H,1H3
• InChIKey: XGHAHIKODQEJTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromo-1,3-thiazol-5-yl)ethan-1-one
• IUPAC Traditional name: 1-(2-bromo-1,3-thiazol-5-yl)ethanone
• Synonyms: 1-(2-bromothiazol-5-yl)ethanone

Database IDs

• CAS Number: 1161776-13-1

CALCULATED PROPERTIES

• Acid pKa: 14.172137
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3861923
• LogD (pH = 7.4): 1.3861926
• Log P: 1.3861927
• Molar Refractivity: 39.0781 cm^3
• Polarizability: 15.044397 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%