4-(chloromethyl)-N-methyl-1,3-thiazol-2-amine hydrochloride

• ChemBase ID: 55223
• Molecular Formular: C5H8Cl2N2S
• Molecular Mass: 199.10142
• Monoisotopic Mass: 197.97852463
• SMILES: n1c(scc1CCl)NC.Cl
• Canonical SMILES: CNc1scc(n1)CCl.Cl
• InChI: InChI=1S/C5H7ClN2S.ClH/c1-7-5-8-4(2-6)3-9-5;/h3H,2H2,1H3,(H,7,8);1H
• InChIKey: FLZHZWYOYCFHOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-N-methyl-1,3-thiazol-2-amine hydrochloride
• IUPAC Traditional name: 4-(chloromethyl)-N-methyl-1,3-thiazol-2-amine hydrochloride
• Synonyms: 4-(Chloromethyl)-N-methyl-1,3-thiazol-2-amine hydrochloride

Database IDs

• CAS Number: 37060-74-5
• MDL Number: MFCD13248749
• PubChem SID: 162059986
• PubChem CID: 20482444

CALCULATED PROPERTIES

• Acid pKa: 16.687641
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4552302
• LogD (pH = 7.4): 1.4577485
• Log P: 1.4577807
• Molar Refractivity: 40.2782 cm^3
• Polarizability: 14.826656 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false