(7-Bromo-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl 2-(methylthio)nicotinate CAS 852545-42-7
| CAS No. | 852545-42-7 |
| Molecular Formula | C16H12BrN3O3S |
| Molecular Weight | 406.25 g/mol |
| Category | Pharmaceutical Standards / API Standards |
| Availability | In Stock |
Chemical Structure
Description
(7-Bromo-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl 2-(methylthio)nicotinate (CAS 852545-42-7), molecular formula C16H12BrN3O3S and molecular weight 406.25 g/mol, is a CATO reference standard with documented purity and traceability.
Based on its molecular formula C16H12BrN3O3S, (7-Bromo-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl 2-(methylthio)nicotinate contains a nitrogen-containing heterocyclic scaffold, an amide group, a sulfone group, a hydroxyl group, an ether linkage, bromine substitution; these features give the compound characteristic absorption bands in UV spectroscopy. The molecular weight of 406.25 g/mol is directly relevant to the identification of the molecular ion in mass spectrometry. The presence of an aromatic ring or conjugated system gives the compound characteristic absorption bands in the UV-Vis region, making it well suited to UV or diode-array detection (DAD).
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.
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.
Physical & Chemical Properties
| Molecular Formula | C16H12BrN3O3S |
| Molecular Weight | 406.25 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) | 12.0 |
| UV Absorption | UV-absorbing |
| Structural Features | Aromatic ring present |
| CAS Registry Year (est.) | 1987 |
| Halogen Content | Br-containing |
| Nitrogen Atoms | 3 |
| Sulfur Atoms | 1 |
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