hydrogen 4-(chloromethyl)-1,3-thiazol-2-amine chloride

• ChemBase ID: 293489
• Molecular Formular: C4H5Cl2N2S-
• Molecular Mass: 184.0669
• Monoisotopic Mass: 182.95504953
• SMILES: c1c(nc(s1)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/p-1
• InChIKey: NMAKJOWVEDTHOA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 59608-97-8
• MDL Number: MFCD00035215
• PubChem SID: 180679020
• PubChem CID: 51064152

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

Product Information

• Purity: 95+%