2-chloro-N-(4-methyl-1,3-thiazol-2-yl)acetamide

• ChemBase ID: 14496
• Molecular Formular: C6H7ClN2OS
• Molecular Mass: 190.65058
• Monoisotopic Mass: 189.99676153
• SMILES: c1(nc(cs1)C)NC(=O)CCl
• Canonical SMILES: Cc1csc(n1)NC(=O)CCl
• InChI: InChI=1S/C6H7ClN2OS/c1-4-3-11-6(8-4)9-5(10)2-7/h3H,2H2,1H3,(H,8,9,10)
• InChIKey: NXHQBYNKULQNHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4-methyl-1,3-thiazol-2-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(4-methyl-1,3-thiazol-2-yl)acetamide
• Synonyms: 2-chloro-N-(4-methyl-1,3-thiazol-2-yl)acetamide; 2-Chloro-N-(4-methyl-thiazol-2-yl)-acetamide

Database IDs

• CAS Number: 50772-53-7
• MDL Number: MFCD01233541
• PubChem SID: 160977803
• PubChem CID: 1133016

CALCULATED PROPERTIES

• Acid pKa: 10.611831
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.222709
• LogD (pH = 7.4): 1.2224597
• Log P: 1.222713
• Molar Refractivity: 44.9474 cm^3
• Polarizability: 16.732334 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Partition Coefficient: 0.817
• Hydrophobicity(logP): 1.509

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%