3-(chloromethyl)-5H,6H-imidazo[2,1-b][1,3]thiazole hydrochloride

• ChemBase ID: 264638
• Molecular Formular: C6H8Cl2N2S
• Molecular Mass: 211.11212
• Monoisotopic Mass: 209.97852463
• SMILES: c12=NCCn1c(cs2)CCl.Cl
• Canonical SMILES: ClCc1csc2=NCCn12.Cl
• InChI: InChI=1S/C6H7ClN2S.ClH/c7-3-5-4-10-6-8-1-2-9(5)6;/h4H,1-3H2;1H
• InChIKey: BDEIPTKOCRKKBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-5H,6H-imidazo[2,1-b][1,3]thiazole hydrochloride
• IUPAC Traditional name: 3-(chloromethyl)-5H,6H-imidazo[2,1-b][1,3]thiazole hydrochloride
• Synonyms: 3-(chloromethyl)-5H,6H-imidazo[2,1-b][1,3]thiazole hydrochloride

Database IDs

• MDL Number: MFCD14705616
• PubChem SID: 164320548
• PubChem CID: 17854372

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.35067922
• LogD (pH = 7.4): 0.8859164
• Log P: 0.89971936
• Molar Refractivity: 45.6248 cm^3
• Polarizability: 16.891136 Å^3
• Polar Surface Area: 15.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 1.304

Product Information

• Purity: 95%