2-amino-4,5-dihydro-1,3-thiazol-4-one hydrochloride

• ChemBase ID: 64197
• Molecular Formular: C3H5ClN2OS
• Molecular Mass: 152.6026
• Monoisotopic Mass: 151.98111147
• SMILES: N1=C(SCC1=O)N.Cl
• Canonical SMILES: O=C1CSC(=N1)N.Cl
• InChI: InChI=1S/C3H4N2OS.ClH/c4-3-5-2(6)1-7-3;/h1H2,(H2,4,5,6);1H
• InChIKey: YBDFGIGPQKUYGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4,5-dihydro-1,3-thiazol-4-one hydrochloride
• IUPAC Traditional name: 4(5H)-thiazolone, 2-amino- hydrochloride
• Synonyms: 2-Amino-4,5-dihydro-4-oxo-1,3-thiazole hydrochloride; 2-Amino-1,3-thiazol-4(5H)-one hydrochloride; 2-Aminothiazolinone hydrochloride; 2-amino-4,5-dihydro-1,3-thiazol-4-one hydrochloride; 2-AMinothiazol-4(5H)-one hydrochloride

Database IDs

• CAS Number: 2192-06-5
• MDL Number: MFCD00277945
• PubChem SID: 162029936
• PubChem CID: 2782348

CALCULATED PROPERTIES

• Acid pKa: 5.429032
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.99732894
• LogD (pH = 7.4): -2.5834336
• Log P: -0.66003937
• Molar Refractivity: 27.5188 cm^3
• Polarizability: 10.620992 Å^3
• Polar Surface Area: 55.45 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 97%; 98%