5-chloro-4-methyl-1,3-thiazol-2-amine hydrochloride

• ChemBase ID: 90258
• Molecular Formular: C4H6Cl2N2S
• Molecular Mass: 185.07484
• Monoisotopic Mass: 183.96287456
• SMILES: n1c(sc(c1C)Cl)N.Cl
• Canonical SMILES: Nc1nc(c(s1)Cl)C.Cl
• InChI: InChI=1S/C4H5ClN2S.ClH/c1-2-3(5)8-4(6)7-2;/h1H3,(H2,6,7);1H
• InChIKey: BREOHTBTAOCPKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4-methyl-1,3-thiazol-2-amine hydrochloride
• IUPAC Traditional name: 5-chloro-4-methyl-1,3-thiazol-2-amine hydrochloride
• Synonyms: 2-Amino-5-chloro-4-methyl-1,3-thiazole hydrochloride

Database IDs

• CAS Number: 42212-83-9
• PubChem SID: 162077092
• PubChem CID: 44119598

CALCULATED PROPERTIES

• Acid pKa: 16.594677
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.380944
• LogD (pH = 7.4): 1.3886739
• Log P: 1.3887734
• Molar Refractivity: 33.9963 cm^3
• Polarizability: 13.035328 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant