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

• ChemBase ID: 262673
• Molecular Formular: C7H9ClN2OS
• Molecular Mass: 204.67716
• Monoisotopic Mass: 204.0124116
• SMILES: c1(nc(cs1)CCl)N(C(=O)C)C
• Canonical SMILES: CN(c1nc(cs1)CCl)C(=O)C
• InChI: InChI=1S/C7H9ClN2OS/c1-5(11)10(2)7-9-6(3-8)4-12-7/h4H,3H2,1-2H3
• InChIKey: FEYMIIHIBDJLDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12913222
• PubChem SID: 164318583
• PubChem CID: 20482403

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0867789
• LogD (pH = 7.4): 1.086779
• Log P: 1.086779
• Molar Refractivity: 48.0633 cm^3
• Polarizability: 18.620705 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 0.013

Product Information

• Purity: 95%