N-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide

• ChemBase ID: 18316
• Molecular Formular: C6H7ClN2OS
• Molecular Mass: 190.65058
• Monoisotopic Mass: 189.99676153
• SMILES: c1(nc(cs1)CCl)NC(=O)C
• Canonical SMILES: CC(=O)Nc1nc(cs1)CCl
• InChI: InChI=1S/C6H7ClN2OS/c1-4(10)8-6-9-5(2-7)3-11-6/h3H,2H2,1H3,(H,8,9,10)
• InChIKey: NBUKMHXINQOFDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide
• IUPAC Traditional name: N-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide
• Synonyms: N-(4-Chloromethyl-thiazol-2-yl)-acetamide; 2-Acetamido-4-(chloromethyl)-1,3-thiazole; N-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide

Database IDs

• CAS Number: 7460-59-5
• MDL Number: MFCD00022441
• PubChem SID: 160981623
• PubChem CID: 81963

CALCULATED PROPERTIES

• Acid pKa: 10.805861
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2227107
• LogD (pH = 7.4): 1.2225509
• Log P: 1.222713
• Molar Refractivity: 44.9474 cm^3
• Polarizability: 16.806152 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C; 166-168°C
• Partition Coefficient: 0.817
• Hydrophobicity(logP): 0.959

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%