2-({4-cyano-1,6-diazatricyclo[6.2.2.0^{2,7}]dodeca-2,4,6-trien-5-yl}sulfanyl)-N-[4-(trifluoromethoxy)phenyl]acetamide CAS 728885-88-9
| CAS No. | 728885-88-9 |
| Molecular Formula | C20H17F3N4O2S |
| Molecular Weight | 434.43 g/mol |
| Category | Pharmaceutical Standards / API Standards |
| Availability | In Stock |
Chemical Structure
Description
2-({4-cyano-1,6-diazatricyclo[6.2.2.0^{2,7}]dodeca-2,4,6-trien-5-yl}sulfanyl)-N-[4-(trifluoromethoxy)phenyl]acetamide (CAS 728885-88-9) is a high-purity analytical reference standard with the molecular formula C20H17F3N4O2S and a molecular weight of 434.43 g/mol.
The molecular framework of 2-({4-cyano-1,6-diazatricyclo[6.2.2.0^{2,7}]dodeca-2,4,6-trien-5-yl}sulfanyl)-N-[4-(trifluoromethoxy)phenyl]acetamide (C20H17F3N4O2S) is characterized by a steroid 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. Nitrogen-containing functional groups confer excellent ionization efficiency in positive-ion electrospray (ESI) mode, making the compound well suited to LC-MS/MS analysis.
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 | C20H17F3N4O2S |
| Molecular Weight | 434.43 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.) | 1986 |
| Halogen Content | F-containing |
| Nitrogen Atoms | 4 |
| Sulfur Atoms | 1 |
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Recommended Standards
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- NBTGR (CAS 13153-27-0)
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- Ethyl 2-(3-(difluoromethyl)-7,7-difluoro-4,5,6,7-tetrahydro-1H-indazol-1-yl)acetate (CAS 1417983-64-2)
- 3-(4-fluorophenyl)-2-(2-pyridyl)acrylonitrile (CAS 944552-90-3)
- Semaglutide impurity 257 (CAS CATO-C4X-2226257)
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