4-(2-(5-(1-(6-((2,5-Dioxopyrrolidin-1-yl)oxy)-6-oxohexyl)-3,3-dimethyl-3H-indol-1-ium-2-yl)penta-2,4-dien-1-ylidene)-3,3-dimethylindolin-1-yl)butane-1-sulfonate CAS 400051-84-5
| CAS No. | 400051-84-5 |
| Molecular Formula | C39H47N3O7S |
| Molecular Weight | 701.87 g/mol |
| Category | Pharmaceutical Standards / API Standards |
| Availability | In Stock |
Chemical Structure
Description
4-(2-(5-(1-(6-((2,5-Dioxopyrrolidin-1-yl)oxy)-6-oxohexyl)-3,3-dimethyl-3H-indol-1-ium-2-yl)penta-2,4-dien-1-ylidene)-3,3-dimethylindolin-1-yl)butane-1-sulfonate (CAS 400051-84-5), molecular formula C39H47N3O7S and molecular weight 701.87 g/mol, is a CATO reference standard with documented purity and traceability.
4-(2-(5-(1-(6-((2,5-Dioxopyrrolidin-1-yl)oxy)-6-oxohexyl)-3,3-dimethyl-3H-indol-1-ium-2-yl)penta-2,4-dien-1-ylidene)-3,3-dimethylindolin-1-yl)butane-1-sulfonate (C39H47N3O7S) contains a nitrogen-containing heterocyclic scaffold, an amide group, a sulfone group, a hydroxyl group, an ether linkage. It is notably hygroscopic, the carboxyl group imparts weak acidity; these physicochemical properties determine the optimal preparation and storage of its standard solutions. 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 | C39H47N3O7S |
| Molecular Weight | 701.87 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 |
| Degree of Unsaturation (DBE) | 18.0 |
| UV Absorption | UV-absorbing |
| Structural Features | Aromatic ring present |
| CAS Registry Year (est.) | 2025 |
| Nitrogen Atoms | 3 |
| Sulfur Atoms | 1 |
Related Dioxopyrrolidin Standards
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Recommended Standards
- HOOC-Ste-AEEA-AEEA-Osu (CAS CATO-CPTD788788)
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- 5'-O-DMT-3'-O-TBDMS-Ac-rC (CAS 123956-65-0)
- 5,7-Dibromo-1H-pyrazolo[4,3-b]pyridine (CAS 1956379-02-4)
- Ethyl 5,7-dimethyl-2-(methylsulfonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate (CAS 860464-45-5)
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- 1-(Chloromethyl)-4-ethyl-4h,5h-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CAS 86662-61-5)
- 2-Ethynyl-9H-purin-6-amine (CAS 2174121-48-1)
- (S)-2-Amino-2-(6-methoxypyridin-3-yl)ethanol (CAS 1071435-68-1)
- N-[(E)-2-(Benzenesulfonyl)-2-(6-chloropyridin-3-yl)ethenyl]-4-methoxyaniline (CAS 478048-55-4)
- N-Methyl-1-(1-phenyl-1h-pyrrol-2-yl)methanamine (CAS 1211512-65-0)
- 3-(Difluoromethyl)-5-hydroxybenzonitrile (CAS 874974-85-3)
- Tirzepatide Impurity 10 (CAS CATO-C4X-324010)
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