N-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-ethylacetamide

• ChemBase ID: 235718
• Molecular Formular: C8H11ClN2OS
• Molecular Mass: 218.70374
• Monoisotopic Mass: 218.02806166
• SMILES: c1(nc(cs1)CCl)N(C(=O)C)CC
• Canonical SMILES: CCN(c1scc(n1)CCl)C(=O)C
• InChI: InChI=1S/C8H11ClN2OS/c1-3-11(6(2)12)8-10-7(4-9)5-13-8/h5H,3-4H2,1-2H3
• InChIKey: QAHGTFJTWCLCBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-ethylacetamide
• IUPAC Traditional name: N-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-ethylacetamide
• Synonyms: N-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-ethylacetamide

Database IDs

• MDL Number: MFCD06342777
• PubChem SID: 164291628
• PubChem CID: 2081014

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4435868
• LogD (pH = 7.4): 1.443587
• Log P: 1.443587
• Molar Refractivity: 52.8119 cm^3
• Polarizability: 20.43975 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 1.027

Product Information

• Purity: 95%