Ethyl 4-((6-(benzo[d][1,3]dioxol-5-yl)-3-cyano-4-(trifluoromethyl)pyridin-2-yl)thio)-3-oxobutanoate CAS 625376-79-6
| CAS No. | 625376-79-6 |
| Molecular Formula | C20H15F3N2O5S |
| Molecular Weight | 452.40 g/mol |
| Category | Pharmaceutical Standards / API Standards |
| Availability | In Stock |
Chemical Structure
Description
CATO supplies Ethyl 4-((6-(benzo[d][1,3]dioxol-5-yl)-3-cyano-4-(trifluoromethyl)pyridin-2-yl)thio)-3-oxobutanoate (CAS 625376-79-6), a certified reference material (molecular formula C20H15F3N2O5S, MW 452.40 g/mol) for analytical method development and quality control.
The molecular framework of Ethyl 4-((6-(benzo[d][1,3]dioxol-5-yl)-3-cyano-4-(trifluoromethyl)pyridin-2-yl)thio)-3-oxobutanoate (C20H15F3N2O5S) is characterized by a flavonoid core, an amide group, a sulfone group, a hydroxyl group, an ether linkage, fluorine substitution. In reversed-phase chromatography, its retention is governed primarily by the protonation state of its nitrogen-containing groups, which provides a practical basis for HPLC-UV/DAD or LC-MS method development. Halogen substitution (F/Cl/Br/I) produces a distinctive isotope pattern in mass spectrometry, a valuable aid for qualitative confirmation.
Recommended for analytical method development and validation; each product is supplied with a full Certificate of Analysis (COA) ensuring ISO 17034 metrological traceability.
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 | C20H15F3N2O5S |
| Molecular Weight | 452.40 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) | 13.0 |
| UV Absorption | UV-absorbing |
| Structural Features | Aromatic ring present |
| CAS Registry Year (est.) | 1985 |
| Halogen Content | F-containing |
| Nitrogen Atoms | 2 |
| Sulfur Atoms | 1 |
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