827026-60-8

Basic information

• Product Name: 2-(AcetylaMino)-5-sulfo-1,3,4-thiadiazole
• Synonyms: 2-(AcetylaMino)-5-sulfo-1,3,4-thiadiazole;5-(AcetylaMino)-1,3,4-thiadiazole-2-sulfonic Acid;AcetazolaMide Related CoMpound (5-acetaMido-1,3,4-thiadiazole-2-sulfonic acid)
• CAS NO: 827026-60-8
• Molecular Formula: C4H5N3O4S2
• Molecular Weight: 223.2302
• Product Categories: Amines;Heterocycles;Impurities;Intermediates & Fine Chemicals;Pharmaceuticals;Sulfur & Selenium Compounds
• Mol File: 827026-60-8.mol
• Article Data: 1

Chemical Properties

• Melting Point: 282-283 °C(Solv: water (7732-18-5))
• Appearance: /
• Density: 1.841±0.06 g/cm3(Predicted)
• PKA: 9.44±0.50(Predicted)
• CAS DataBase Reference: 2-(AcetylaMino)-5-sulfo-1,3,4-thiadiazole(CAS DataBase Reference)
• NIST Chemistry Reference: 2-(AcetylaMino)-5-sulfo-1,3,4-thiadiazole(827026-60-8)
• EPA Substance Registry System: 2-(AcetylaMino)-5-sulfo-1,3,4-thiadiazole(827026-60-8)

Safety Data

• Hazardous Substances Data: 827026-60-8(Hazardous Substances Data)

Usage

Uses

5-(Acetylamino)-1,3,4-thiadiazole-2-sulfonic Acid is an impurity of Acetazolamide (A161500). Acetazolamide impurity E.

Upstream product

• 32873-56-6 2-acetylamino-5-mercapto-1,3,4-thiadiazole 

Relevant articles and documents

GIAO/DFT 13C NMR Chemical Shifts of 1,3,4-thiadiazoles

1H, 13C and 15N NMR spectra of 2-acetylamino-1,3,4-thiadiazole and its 5-substituted derivatives have been measured and assigned based on reference data, as well as homo- and heteronuclear 2 D NMR experiments. In addition, the GIAO/DFT approach at the B3LYP level of theory using the 6-311G basis set was used to calculate the 13C NMR chemical shifts. Although this method gives reliable results for 2-arylhydrazones of 1,3-diphenylpropanetrione, 2-phenacylpyridines, (Z)-2-(2-hydroxy-2-phenylvinyl)pyridines, 4-fluoroanilines, (1Z,3Z)-1,4-di(pyridin-2-yl)buta-1,3-dienediols and their tautomeric forms, the calculated chemical shifts for the 1,3,4-thiadiazoles studied are less satisfactory. Presence of the sulfur atom(s) seems to be responsible for such behavior.