Ethyl 3-(3-(tert-Butylthio)-1-(4-(5-fluoropyrimidin-2-yl)benzyl)-5-methoxy-1H-indol-2-yl)-2,2-dimethylpropanoate CAS 1431698-04-2
| CAS No. | 1431698-04-2 |
| Molecular Formula | C31H36FN3O3S |
| Molecular Weight | 549.70 g/mol |
| Category | Pharmaceutical Standards / API Standards |
| Availability | In Stock |
Chemical Structure
Description
Recommended for analytical method development and validation; each product is supplied with a full Certificate of Analysis (COA) ensuring ISO 17034 metrological traceability.
Ethyl 3-(3-(tert-Butylthio)-1-(4-(5-fluoropyrimidin-2-yl)benzyl)-5-methoxy-1H-indol-2-yl)-2,2-dimethylpropanoate (CAS 1431698-04-2) is a high-purity analytical reference standard with the molecular formula C31H36FN3O3S and a molecular weight of 549.70 g/mol.
Ethyl 3-(3-(tert-Butylthio)-1-(4-(5-fluoropyrimidin-2-yl)benzyl)-5-methoxy-1H-indol-2-yl)-2,2-dimethylpropanoate (C31H36FN3O3S) contains a nitrogen-containing heterocyclic scaffold, an amide group, a sulfone group, a hydroxyl group, an ether linkage, fluorine 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.
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 | C31H36FN3O3S |
| Molecular Weight | 549.70 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) | 15.0 |
| UV Absorption | UV-absorbing |
| Structural Features | Aromatic ring present |
| CAS Registry Year (est.) | 1991 |
| Halogen Content | F-containing |
| Nitrogen Atoms | 3 |
| Sulfur Atoms | 1 |
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