N-(2-Bromo-4-methylphenyl)-2-((3-ethyl-4-oxo-3,4,5,6,7,8-hexahydrobenzo[4,5]thieno[2,3-d]pyrimidin-2-yl)thio)acetamide CAS 618879-71-3
| CAS No. | 618879-71-3 |
| Molecular Formula | C21H22BrN3O2S2 |
| Molecular Weight | 492.45 g/mol |
| Category | Pharmaceutical Standards / API Standards |
| Availability | In Stock |
Chemical Structure
Description
The occurrence of N-(2-Bromo-4-methylphenyl)-2-((3-ethyl-4-oxo-3,4,5,6,7,8-hexahydrobenzo[4,5]thieno[2,3-d]pyrimidin-2-yl)thio)acetamide is closely related to a steroid core, an amide group, a sulfone group, a hydroxyl group, an ether linkage, bromine substitution in its molecular formula, which determines its behaviour during synthesis, purification, or degradation.
N-(2-Bromo-4-methylphenyl)-2-((3-ethyl-4-oxo-3,4,5,6,7,8-hexahydrobenzo[4,5]thieno[2,3-d]pyrimidin-2-yl)thio)acetamide (CAS 618879-71-3), molecular formula C21H22BrN3O2S2 and molecular weight 492.45 g/mol, is a CATO reference standard with documented purity and traceability.
Structurally, N-(2-Bromo-4-methylphenyl)-2-((3-ethyl-4-oxo-3,4,5,6,7,8-hexahydrobenzo[4,5]thieno[2,3-d]pyrimidin-2-yl)thio)acetamide (C21H22BrN3O2S2) contains a steroid core, an amide group, a sulfone group, a hydroxyl group, an ether linkage, bromine substitution. The molecule exhibits a degree of unsaturation (DBE) of 12.0, corresponding to approximately 12 ring(s) or double-bond equivalent(s). With a molecular weight of 492.45 g/mol, it falls into the moderately-high-molecular-weight range. Nitrogen-containing functional groups confer excellent ionization efficiency in positive-ion electrospray (ESI) mode, making the compound well suited to LC-MS/MS analysis.
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 | C21H22BrN3O2S2 |
| Molecular Weight | 492.45 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.) | 1985 |
| Halogen Content | Br-containing |
| Nitrogen Atoms | 3 |
| Sulfur Atoms | 2 |
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Recommended Standards
- (e)-3-(1-((2r,4s,5r)-4-Hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-n-(6-(2,2,2-trifluoroacetamido)hexyl)acrylamide (CAS 252337-58-9)
- Relugolix Impurity 86 (CAS CATO-C4X-242986)
- 4-[(R)-3-[4-Cyano-3-(trifluoromethyl)phenyl]-4-oxo-2-thioxo-7-oxa-1,3-diazaspiro[4.4]non-1-yl]-2-fluoro-N-methylbenzamide (CAS 1351185-54-0)
- Apalutamide Impurity 102 (CAS CATO-C4X-2749102)
- 4-N-Trifluoroacetamidophenol (CAS 2709-93-5)
- 2-((1H-Indol-3-yl)methyl)-3-hydroxy-8-methylquinoline-4-carboxylic acid (CAS 924634-57-1)
- 2,2,3,4,4,4-Hexafluorobutyric Acid (CAS 379-90-8)
- 3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methylbutanamide hydrochloride (CAS 1803589-38-9)
- Mal-PEG2-acid (CAS 1374666-32-6)
- 7-Bromo-[1,2,4]triazolo[1,5-a]pyridine-2-sulfonyl chloride (CAS 1315365-75-3)
- 1-(5-Fluoropyrimidin-2-yl)piperidine-2-carboxylic acid (CAS 1261229-81-5)
- 2-Amino-4-fluoro-5-sulfamoylbenzoic acid (CAS 30170-10-6)
- (2R,3S,4S,5R,6R)-2-(Hydroxymethyl)-6-(((R)-4-(4-hydroxyphenyl)butan-2-yl)oxy)tetrahydro-2H-pyran-3,4,5-triol (CAS 497-78-9)
- Prolactin-Releasing Peptide (12-31), rat (CAS 222988-10-5)
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