N-(5-bromo-1,3-thiazol-2-yl)acetamide

• ChemBase ID: 64215
• Molecular Formular: C5H5BrN2OS
• Molecular Mass: 221.075
• Monoisotopic Mass: 219.93059579
• SMILES: c1(sc(cn1)Br)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ncc(s1)Br
• InChI: InChI=1S/C5H5BrN2OS/c1-3(9)8-5-7-2-4(6)10-5/h2H,1H3,(H,7,8,9)
• InChIKey: LHWHLINDRWCHSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-bromo-1,3-thiazol-2-yl)acetamide
• IUPAC Traditional name: N-(5-bromo-1,3-thiazol-2-yl)acetamide
• Synonyms: 2-Acetamido-5-bromo-1,3-thiazole; 2-Acetylamino-5-bromothiazole

Database IDs

• CAS Number: 7336-54-1
• MDL Number: MFCD00017336
• PubChem SID: 162029954
• PubChem CID: 350260

CALCULATED PROPERTIES

• Acid pKa: 10.769791
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4887452
• LogD (pH = 7.4): 1.4885715
• Log P: 1.4887476
• Molar Refractivity: 42.3854 cm^3
• Polarizability: 16.175476 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198-201°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 98%