4-(2-(((6R,7R)-7-Amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl)thio)thiazol-4-yl)-1-methylpyridin-1-ium chloride hydrochloride CAS 400827-64-7
| CAS No. | 400827-64-7 |
| Molecular Formula | C16H15N4O3S3 |
| Molecular Weight | N/A |
| Category | Pharmaceutical Standards / API Standards |
| Availability | In Stock |
Chemical Structure
Description
The assigned purity is verified by mass-balance and quantitative NMR (qNMR) approaches, with the expanded uncertainty reported at a 95% confidence level (k=2). Batch homogeneity and stability are independently assessed for every lot.
4-(2-(((6R,7R)-7-Amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl)thio)thiazol-4-yl)-1-methylpyridin-1-ium chloride hydrochloride (CAS 400827-64-7), molecular formula C16H15N4O3S3HClCl and molecular weight 479.41 g/mol, is a CATO reference standard with documented purity and traceability.
4-(2-(((6R,7R)-7-Amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl)thio)thiazol-4-yl)-1-methylpyridin-1-ium chloride hydrochloride (C16H15N4O3S3HClCl) contains a nitrogen-containing heterocyclic scaffold, an amide group, a sulfone group, a hydroxyl group, an ether linkage, chlorine substitution. It is notably hygroscopic, halogen substitution raises its density and boiling point, the carboxyl group imparts weak acidity; these physicochemical properties determine the optimal preparation and storage of its standard solutions. Halogen substitution (F/Cl/Br/I) produces a distinctive isotope pattern in mass spectrometry, a valuable aid for qualitative confirmation.
This reference standard is suitable for quantitative analysis on major chromatographic platforms including HPLC, GC, LC-MS/MS, and GC-MS, serving as an external calibration standard or a system suitability test reference material.
Physical & Chemical Properties
| Molecular Formula | C16H15N4O3S3 HCl Cl |
| Molecular Weight | 479.41 g/mol |
| Purity | 97%+ |
| Storage | Store in a cool place (≤25°C), protect from light, keep sealed and dry |
| Solubility (reference) | Soluble in DMSO, DMF, methanol |
| Stability | May oxidize slowly on prolonged air exposure; Light-sensitive; avoid direct strong light; Hygroscopic; reseal immediately after opening; Contains ester bond; hydrolyzes under strong alkaline conditions |
| Degree of Unsaturation (DBE) | 10.0 |
| UV Absorption | UV-absorbing |
| Structural Features | Aromatic ring present |
| CAS Registry Year (est.) | 2025 |
| Halogen Content | Cl-containing |
| Nitrogen Atoms | 4 |
| Sulfur Atoms | 3 |
Recommended Standards
- (5,7-Dimethylpyrazolo[1,5-a]pyrimidin-2-yl)methanol (CAS 1328640-89-6)
- 2-(Bromomethyl)-4-cyano-5-(difluoromethyl)pyridine-3-carboxaldehyde (CAS 1805288-29-2)
- 6-chloro-1-cyclopropyl-1H-pyrazolo[3,4-d]pyrimidine (CAS 2230521-69-2)
- 3-(Pentafluorosulfur)-DL-phenylalanine (CAS 1266124-50-8)
- 5-Cyclopropoxy-6-methylpyridine-3-sulfonamide (CAS 1243452-03-0)
- N-(1-(pyridin-2-yl)ethyl)acetamide (CAS 816417-46-6)
- Methyl (tert-butoxycarbonyl)phenylalanylglycinate (CAS 106572-02-5)
- 1-[(1-ethyl-3,5-dimethyl-1h-pyrazol-4-yl)sulfonyl]piperazine (CAS 1171839-28-3)
- 7-Amino-3-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carboxylic acid (CAS 2734924-01-5)
- Tirzepatide Impurity 47 (CAS CATO-C4X-324047)
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