4-(chloromethyl)-2,5-dimethyl-1,3-thiazole hydrochloride

• ChemBase ID: 242277
• Molecular Formular: C6H9Cl2NS
• Molecular Mass: 198.11336
• Monoisotopic Mass: 196.98327565
• SMILES: n1c(c(sc1C)C)CCl.Cl
• Canonical SMILES: ClCc1nc(sc1C)C.Cl
• InChI: InChI=1S/C6H8ClNS.ClH/c1-4-6(3-7)8-5(2)9-4;/h3H2,1-2H3;1H
• InChIKey: HLVNFAGOPQCHDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-2,5-dimethyl-1,3-thiazole hydrochloride
• IUPAC Traditional name: 4-(chloromethyl)-2,5-dimethyl-1,3-thiazole hydrochloride
• Synonyms: 4-(chloromethyl)-2,5-dimethyl-1,3-thiazole hydrochloride

Database IDs

• MDL Number: MFCD22566012
• PubChem SID: 164298187
• PubChem CID: 71756976

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0658982
• LogD (pH = 7.4): 2.0696304
• Log P: 2.069678
• Molar Refractivity: 40.1081 cm^3
• Polarizability: 15.3369465 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.996

Product Information

• Purity: 95%