2-(chloromethyl)-5-methyl-1,3-thiazole hydrochloride

• ChemBase ID: 55631
• Molecular Formular: C5H7Cl2NS
• Molecular Mass: 184.08678
• Monoisotopic Mass: 182.96762559
• SMILES: n1c(sc(c1)C)CCl.Cl
• Canonical SMILES: Cc1cnc(s1)CCl.Cl
• InChI: InChI=1S/C5H6ClNS.ClH/c1-4-3-7-5(2-6)8-4;/h3H,2H2,1H3;1H
• InChIKey: VDQSJGIIFVMVDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 921145-23-5
• MDL Number: MFCD18071283
• PubChem SID: 162060394
• PubChem CID: 54759133

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9374781
• LogD (pH = 7.4): 1.9382975
• Log P: 1.938308
• Molar Refractivity: 35.5166 cm^3
• Polarizability: 13.593461 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false