4-((1-((1-(2-Chloro-4,6-dimethylphenyl)-5-oxo-4,5-dihydro-1H-pyrazol-3-yl)amino)-1-oxobutan-2-yl)oxy)-2-pentadecylbenzenesulfonic acid CAS 63181-82-8
| CAS No. | 63181-82-8 |
| Molecular Formula | C36H52ClN3O6S |
| Molecular Weight | 690.33 g/mol |
| Category | Pharmaceutical Standards / API Standards |
| Availability | In Stock |
Chemical Structure
Description
The occurrence of 4-((1-((1-(2-Chloro-4,6-dimethylphenyl)-5-oxo-4,5-dihydro-1H-pyrazol-3-yl)amino)-1-oxobutan-2-yl)oxy)-2-pentadecylbenzenesulfonic acid is closely related to a nitrogen-containing heterocyclic scaffold, an amide group, a sulfone group, a hydroxyl group, an ether linkage, chlorine substitution in its molecular formula, which determines its behaviour during synthesis, purification, or degradation.
4-((1-((1-(2-Chloro-4,6-dimethylphenyl)-5-oxo-4,5-dihydro-1H-pyrazol-3-yl)amino)-1-oxobutan-2-yl)oxy)-2-pentadecylbenzenesulfonic acid (CAS 63181-82-8) is a high-purity analytical reference standard with the molecular formula C36H52ClN3O6S and a molecular weight of 690.33 g/mol.
Structurally, 4-((1-((1-(2-Chloro-4,6-dimethylphenyl)-5-oxo-4,5-dihydro-1H-pyrazol-3-yl)amino)-1-oxobutan-2-yl)oxy)-2-pentadecylbenzenesulfonic acid (C36H52ClN3O6S) contains a nitrogen-containing heterocyclic scaffold, an amide group, a sulfone group, a hydroxyl group, an ether linkage, chlorine 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 690.33 g/mol, it falls into the high-molecular-weight range. Halogen substitution (F/Cl/Br/I) produces a distinctive isotope pattern in mass spectrometry, a valuable aid for qualitative confirmation.
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.
As a certified reference material (CRM), 4-((1-((1-(2-Chloro-4,6-dimethylphenyl)-5-oxo-4,5-dihydro-1H-pyrazol-3-yl)amino)-1-oxobutan-2-yl)oxy)-2-pentadecylbenzenesulfonic acid 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 | C36H52ClN3O6S |
| Molecular Weight | 690.33 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.) | 1975 |
| Halogen Content | Cl-containing |
| Nitrogen Atoms | 3 |
| Sulfur Atoms | 1 |
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