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

• ChemBase ID: 256627
• Molecular Formular: C8H12Cl2N2OS
• Molecular Mass: 255.16468
• Monoisotopic Mass: 254.00473937
• SMILES: n1c(CC(=O)N(C)C)scc1CCl.Cl
• Canonical SMILES: ClCc1csc(n1)CC(=O)N(C)C.Cl
• InChI: InChI=1S/C8H11ClN2OS.ClH/c1-11(2)8(12)3-7-10-6(4-9)5-13-7;/h5H,3-4H2,1-2H3;1H
• InChIKey: MNOBOIONDKDYFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10686942
• PubChem SID: 164312537
• PubChem CID: 42957732

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.956402
• LogD (pH = 7.4): 0.9564546
• Log P: 0.9564553
• Molar Refractivity: 53.0115 cm^3
• Polarizability: 20.439985 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.128

Product Information

• Purity: 95%