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

• ChemBase ID: 14558
• Molecular Formular: C4H6Cl2N2S
• Molecular Mass: 185.07484
• Monoisotopic Mass: 183.96287456
• SMILES: c1(nc(sc1)N)CCl.Cl
• Canonical SMILES: Nc1nc(cs1)CCl.Cl
• InChI: InChI=1S/C4H5ClN2S.ClH/c5-1-3-2-8-4(6)7-3;/h2H,1H2,(H2,6,7);1H
• InChIKey: NMAKJOWVEDTHOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-1,3-thiazol-2-amine hydrochloride
• IUPAC Traditional name: 4-(chloromethyl)-1,3-thiazol-2-amine hydrochloride
• Synonyms: 4-(Chloromethyl)-1,3-thiazol-2-ylamine hydrochloride; 2-Amino-4-(chloromethyl)-1,3-thiazole hydrochloride; 4-Chloromethyl-thiazol-2-ylamine hydrochloride; 4-(chloromethyl)-1,3-thiazol-2-amine hydrochloride

Database IDs

• CAS Number: 59608-97-8
• MDL Number: MFCD00035215
• PubChem SID: 160977865
• PubChem CID: 73228

CALCULATED PROPERTIES

• Acid pKa: 16.673882
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1253076
• LogD (pH = 7.4): 1.1556746
• Log P: 1.1560767
• Molar Refractivity: 34.7848 cm^3
• Polarizability: 13.0117235 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 0.791

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%