1-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl](methyl)amino}-2,4-dioxo-3-{2-[3-(trifluoromethyl)phenoxy]ethyl}-1,2,3,4-tetrahydropyrimidine-5-carbonitrile CAS 338399-46-5
| CAS No. | 338399-46-5 |
| Molecular Formula | C21H14ClF6N5O3 |
| Molecular Weight | 533.81 g/mol |
| Category | Pharmaceutical Standards / API Standards |
| Availability | In Stock |
Chemical Structure
Description
The occurrence of 1-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl](methyl)amino}-2,4-dioxo-3-{2-[3-(trifluoromethyl)phenoxy]ethyl}-1,2,3,4-tetrahydropyrimidine-5-carbonitrile is closely related to a steroid core, an amide group, a hydroxyl group, an ether linkage, fluorine/chlorine substitution in its molecular formula, which determines its behaviour during synthesis, purification, or degradation.
1-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl](methyl)amino}-2,4-dioxo-3-{2-[3-(trifluoromethyl)phenoxy]ethyl}-1,2,3,4-tetrahydropyrimidine-5-carbonitrile (CAS 338399-46-5) is a high-purity analytical reference standard with the molecular formula C21H14ClF6N5O3 and a molecular weight of 533.81 g/mol.
1-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl](methyl)amino}-2,4-dioxo-3-{2-[3-(trifluoromethyl)phenoxy]ethyl}-1,2,3,4-tetrahydropyrimidine-5-carbonitrile (C21H14ClF6N5O3) contains a steroid core, an amide group, a hydroxyl group, an ether linkage, fluorine/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. The aromatic system may exhibit native fluorescence, enabling detection with a fluorescence detector (FLD).
Recommended for analytical method development and validation; each product is supplied with a full Certificate of Analysis (COA) ensuring ISO 17034 metrological traceability.
As a certified reference material (CRM), 1-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl](methyl)amino}-2,4-dioxo-3-{2-[3-(trifluoromethyl)phenoxy]ethyl}-1,2,3,4-tetrahydropyrimidine-5-carbonitrile meets the metrological traceability requirements of ISO/IEC 17025 laboratories. Batch-to-batch consistency is monitored via control charts to guarantee comparable assigned values across lots.
Physical & Chemical Properties
| Molecular Formula | C21H14ClF6N5O3 |
| Molecular Weight | 533.81 g/mol |
| Appearance | Pale yellow to yellow crystalline powder. (slight halide-like odor, low volatility) |
| 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) | 14.0 |
| UV Absorption | UV-absorbing |
| Structural Features | Aromatic ring present |
| CAS Registry Year (est.) | 2025 |
| Halogen Content | F/Cl-containing |
| Nitrogen Atoms | 5 |
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