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

• ChemBase ID: 18173
• Molecular Formular: C6H7ClN2OS
• Molecular Mass: 190.65058
• Monoisotopic Mass: 189.99676153
• SMILES: c1(N(C(=O)CCl)C)nccs1
• Canonical SMILES: ClCC(=O)N(c1nccs1)C
• InChI: InChI=1S/C6H7ClN2OS/c1-9(5(10)4-7)6-8-2-3-11-6/h2-3H,4H2,1H3
• InChIKey: MNLNQNVBHSEHRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01924772
• PubChem SID: 160981480
• PubChem CID: 6483866

CALCULATED PROPERTIES

• Acid pKa: 16.492945
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.95540804
• LogD (pH = 7.4): 0.9554088
• Log P: 0.9554089
• Molar Refractivity: 43.4718 cm^3
• Polarizability: 16.809208 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 0.549

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%