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

• ChemBase ID: 145884
• Molecular Formular: C6H8N2OS
• Molecular Mass: 156.20552
• Monoisotopic Mass: 156.03573389
• SMILES: Cc1csc(n1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1scc(n1)C
• InChI: InChI=1S/C6H8N2OS/c1-4-3-10-6(7-4)8-5(2)9/h3H,1-2H3,(H,7,8,9)
• InChIKey: DPDJXTANWGNJOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methyl-1,3-thiazol-2-yl)acetamide
• IUPAC Traditional name: N-(4-methyl-1,3-thiazol-2-yl)acetamide
• Synonyms: 2-Acetamido-4-methylthiazole; N-(4-Methylthiazol-2-yl)acetamide; 2-乙酰氨基-4-甲基噻唑

Database IDs

• CAS Number: 7336-51-8
• MDL Number: MFCD00011561
• PubChem SID: 24858218; 162240084
• PubChem CID: 280907

CALCULATED PROPERTIES

• Acid pKa: 10.822373
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6853664
• LogD (pH = 7.4): 0.68521315
• Log P: 0.68536913
• Molar Refractivity: 40.1942 cm^3
• Polarizability: 14.817826 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134-136 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 98%
• Empirical Formula (Hill Notation): C6H8N2OS

DETAILS

Sigma Aldrich - 301922

Packaging
5, 25 g in poly bottle