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

• ChemBase ID: 30020
• Molecular Formular: C7H9ClN2OS
• Molecular Mass: 204.67716
• Monoisotopic Mass: 204.0124116
• SMILES: c1(nc(c(s1)C)C)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1sc(c(n1)C)C
• InChI: InChI=1S/C7H9ClN2OS/c1-4-5(2)12-7(9-4)10-6(11)3-8/h3H2,1-2H3,(H,9,10,11)
• InChIKey: BYIWUVZIBZLZOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(dimethyl-1,3-thiazol-2-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(dimethyl-1,3-thiazol-2-yl)acetamide
• Synonyms: 2-Chloro-N-(4,5-dimethyl-thiazol-2-yl)-acetamide; 2-chloro-N-(dimethyl-1,3-thiazol-2-yl)acetamide; 2-chloro-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide

Database IDs

• CAS Number: 50772-54-8
• MDL Number: MFCD00520426
• PubChem SID: 160993327
• PubChem CID: 842066

CALCULATED PROPERTIES

• Acid pKa: 10.698801
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8685682
• LogD (pH = 7.4): 1.8683664
• Log P: 1.8685738
• Molar Refractivity: 50.0037 cm^3
• Polarizability: 18.472025 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132 °C; 144 - 146°C
• Hydrophobicity(logP): 1.958

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%