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

• ChemBase ID: 16162
• Molecular Formular: C5H5ClN2OS
• Molecular Mass: 176.624
• Monoisotopic Mass: 175.98111147
• SMILES: c1(NC(=O)CCl)nccs1
• Canonical SMILES: ClCC(=O)Nc1nccs1
• InChI: InChI=1S/C5H5ClN2OS/c6-3-4(9)8-5-7-1-2-10-5/h1-2H,3H2,(H,7,8,9)
• InChIKey: LSDJRBFOXKCGFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5448-49-7
• MDL Number: MFCD00466396
• PubChem SID: 160979469
• PubChem CID: 226883

CALCULATED PROPERTIES

• Acid pKa: 10.610581
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0913385
• LogD (pH = 7.4): 1.0910888
• Log P: 1.0913428
• Molar Refractivity: 40.3559 cm^3
• Polarizability: 15.000405 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.154
• Hydrophobicity(logP): 1.01

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%