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

• ChemBase ID: 84670
• Molecular Formular: C12H11ClN2OS
• Molecular Mass: 266.74654
• Monoisotopic Mass: 266.02806166
• SMILES: N(c1nc(cs1)CCl)(c1ccccc1)C(=O)C
• Canonical SMILES: ClCc1csc(n1)N(c1ccccc1)C(=O)C
• InChI: InChI=1S/C12H11ClN2OS/c1-9(16)15(11-5-3-2-4-6-11)12-14-10(7-13)8-17-12/h2-6,8H,7H2,1H3
• InChIKey: ZVNIZGVXMHETAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 58905-44-5
• MDL Number: MFCD01566842
• PubChem SID: 162071786
• PubChem CID: 306088

CALCULATED PROPERTIES

• Acid pKa: 19.327354
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7447374
• LogD (pH = 7.4): 2.7447374
• Log P: 2.7447374
• Molar Refractivity: 67.8409 cm^3
• Polarizability: 26.270378 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 1.437

Product Information

• Purity: 95%