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

• ChemBase ID: 243760
• Molecular Formular: C5H4BrNOS
• Molecular Mass: 206.06036
• Monoisotopic Mass: 204.91969675
• SMILES: c1(sc(cn1)Br)C(=O)C
• Canonical SMILES: CC(=O)c1ncc(s1)Br
• InChI: InChI=1S/C5H4BrNOS/c1-3(8)5-7-2-4(6)9-5/h2H,1H3
• InChIKey: RNNZWFBZBNHQOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09842273
• PubChem SID: 164299670
• PubChem CID: 29939733

CALCULATED PROPERTIES

• Acid pKa: 13.681656
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5019791
• LogD (pH = 7.4): 1.5019794
• Log P: 1.5019796
• Molar Refractivity: 37.9291 cm^3
• Polarizability: 15.000264 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.584

Product Information

• Purity: 95%