1-(4-bromo-1,3-thiazol-2-yl)ethan-1-one

• ChemBase ID: 802106
• Molecular Formular: C5H4BrNOS
• Molecular Mass: 206.06036
• Monoisotopic Mass: 204.91969675
• SMILES: C(=O)(C)c1scc(n1)Br
• Canonical SMILES: CC(=O)c1nc(cs1)Br
• InChI: InChI=1S/C5H4BrNOS/c1-3(8)5-7-4(6)2-9-5/h2H,1H3
• InChIKey: YQJROTDRGHSQNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromo-1,3-thiazol-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-bromo-1,3-thiazol-2-yl)ethanone
• Synonyms: 1-(4-BROMO-1,3-THIAZOL-2-YL)ETHANONE

CALCULATED PROPERTIES

• Acid pKa: 13.687761
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5415056
• LogD (pH = 7.4): 1.5415055
• Log P: 1.5415057
• Molar Refractivity: 39.6114 cm^3
• Polarizability: 15.01594 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%