2-bromo-N-(1,3-thiazol-2-yl)acetamide

• ChemBase ID: 56090
• Molecular Formular: C5H5BrN2OS
• Molecular Mass: 221.075
• Monoisotopic Mass: 219.93059579
• SMILES: C(C(=O)Nc1nccs1)Br
• Canonical SMILES: BrCC(=O)Nc1nccs1
• InChI: InChI=1S/C5H5BrN2OS/c6-3-4(9)8-5-7-1-2-10-5/h1-2H,3H2,(H,7,8,9)
• InChIKey: AACUYXPCLUSFMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(1,3-thiazol-2-yl)acetamide
• IUPAC Traditional name: 2-bromo-N-(1,3-thiazol-2-yl)acetamide
• Synonyms: 2-Bromo-N-1,3-thiazol-2-ylacetamide

Database IDs

• CAS Number: 73326-20-2
• MDL Number: MFCD00506398
• PubChem SID: 162060853
• PubChem CID: 304576

CALCULATED PROPERTIES

• Acid pKa: 10.659088
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2768341
• LogD (pH = 7.4): 1.2766109
• Log P: 1.2768381
• Molar Refractivity: 43.3394 cm^3
• Polarizability: 16.054665 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false