IDRA-21 is supplied by Rexar as a chemical reference material for analytical chemistry, compound identification and laboratory-based comparison workflows. This material is intended exclusively for controlled research environments requiring verified chemical identity, structural confirmation and consistent reference-grade specifications.
IDRA-21 (CAS 22503-72-6) is available directly through the Rexar webshop and supplied in sealed laboratory packaging for distribution within the EU. Each batch is clearly labeled for internal traceability and laboratory reference purposes.
Rexar Technical Compound Datasheet (PDF)
Molecular structure data and selected physicochemical properties can be consulted via the public database: IDRA-21 on PubChem .
IDRA-21 | CAS: 22503-72-6 | Molecular formula: C8H9ClN2O2S | Molecular weight: 232.69 g/mol.
IDRA-21 belongs to the class of benzothiadiazine derivatives. The structure consists of a fused aromatic benzene ring and a heterocyclic 1,2,4-benzothiadiazine core containing a sulfonyl (1,1-dioxide) functionality.
The sulfonyl group significantly influences the polarity and electronic distribution of the molecule. The presence of a chlorine substituent at the 7-position further modifies electron density within the aromatic system and may influence chromatographic behavior.
The sulfonyl group is strongly electron-withdrawing, contributing to the compound’s overall polarity and affecting intermolecular interactions in solid state and solution.
The conjugated aromatic system produces characteristic UV absorption bands which may be utilized in HPLC-UV detection workflows. Absorption maxima may vary depending on solvent and analytical conditions.
Infrared spectroscopy typically shows strong absorption bands corresponding to S=O stretching vibrations, along with aromatic C=C stretching bands. In proton NMR spectroscopy, aromatic proton signals are observed in the downfield region, while methyl and heterocyclic protons appear at characteristic chemical shifts.
In reversed-phase HPLC systems, IDRA-21 demonstrates moderate retention consistent with its polarity profile. Column selection (e.g., C18 vs. phenyl phases) may influence separation efficiency.
Optimization of mobile phase composition, pH and organic modifier percentage may be required for robust analytical performance.
Under electrospray ionization conditions, IDRA-21 typically forms a protonated molecular ion. Fragmentation pathways may include cleavage adjacent to the sulfonyl group or aromatic ring fragmentation.
These fragmentation patterns support compound confirmation in qualitative LC-MS analyses.
IDRA-21 is generally observed as a crystalline powder. Intermolecular interactions involving the sulfonyl oxygen atoms and aromatic system contribute to lattice stability.
X-ray powder diffraction (XRPD) may be used to confirm crystalline phase identity and detect potential polymorphic variation.
As with many heterocyclic compounds, polymorphic forms may theoretically exist. Variations in crystal packing can influence melting behavior, dissolution characteristics and powder flow properties.
IDRA-21 typically exhibits:
These properties are relevant during analytical method development and comparative profiling studies.
Thermal exposure may result in gradual decomposition rather than a sharply defined melting transition. Differential scanning calorimetry (DSC) and thermogravimetric analysis (TGA) can provide insight into stability characteristics.
Forced degradation studies under UV, oxidative or elevated temperature conditions may be used to assess analytical specificity.
Within the benzothiadiazine class, IDRA-21 is distinguished by its specific substitution pattern and methylated heterocycle. These structural distinctions influence retention time, UV spectra and mass fragmentation patterns compared to related compounds.
IDRA-21 is indexed in chemical databases under heterocyclic sulfonamide derivatives. Registry entries typically include structural diagrams, SMILES strings, InChI identifiers and related bibliographic references.
What is the CAS number of IDRA-21?
The CAS number of IDRA-21 is 22503-72-6.
Does IDRA-21 contain a sulfonyl group?
Yes. The molecule contains a 1,1-dioxide sulfonyl functionality which contributes to polarity and spectroscopic properties.
In which form is IDRA-21 supplied?
This product is supplied as a white to off-white crystalline powder in sealed laboratory packaging.
Is this product intended for human or animal use?
No. This material is supplied exclusively as a laboratory reference compound.
Is IDRA-21 available for shipment within the EU?
Yes. Orders are supplied through the Rexar webshop in sealed laboratory packaging.
The benzothiadiazine scaffold of IDRA-21 contains a sulfur atom in the oxidized sulfone state (1,1-dioxide). The presence of this oxidized sulfur center contributes significantly to molecular dipole moment and overall polarity. Electron-withdrawing effects from both the sulfonyl group and the chloro substituent influence aromatic ring electronics and may affect chromatographic retention characteristics.
The heterocyclic ring system exhibits constrained geometry due to fusion with the benzene ring. This rigidity contributes to defined spectroscopic signatures and reproducible analytical behavior under standardized laboratory conditions.
IDRA-21 may be referenced in literature as (+)-IDRA-21 or (–)-IDRA-21, indicating enantiomeric forms. In analytical reference contexts, stereochemical composition may influence chromatographic separation in chiral stationary phases.
Chiral HPLC analysis may be applied when enantiomeric differentiation is required within research workflows.
The chlorine atom at the 7-position contributes inductive electron-withdrawing effects, altering electron density distribution across the aromatic system. Halogen substitution may also influence mass spectrometric isotope patterns, providing additional confirmation during LC-MS analysis.
Within the solid state, intermolecular interactions may include dipole–dipole forces involving sulfonyl oxygen atoms and π–π interactions between aromatic rings. These interactions stabilize the crystalline lattice and influence powder morphology.
Solid-state characterization may include XRPD, DSC and thermal microscopy to confirm crystalline consistency.
Dissolution behavior may vary depending on solvent polarity, temperature and agitation conditions. Organic polar solvents typically enhance solubility compared to aqueous systems.
Dissolution kinetics may be relevant in method development and comparative profiling studies.
Analytical robustness may be evaluated through forced degradation experiments under:
Such testing assists in identifying potential degradation pathways and confirming analytical selectivity.
The aromatic benzothiadiazine core produces characteristic UV absorbance patterns. Wavelength selection for HPLC-UV detection may be optimized based on absorption maxima observed in solution.
In proton NMR spectra, aromatic proton signals typically appear in the downfield region. The methyl substituent produces a distinct singlet signal. Carbon NMR analysis further confirms aromatic carbon environments and the sulfonyl-bearing heterocycle.
Fragmentation under electrospray conditions may involve cleavage adjacent to the sulfonyl group, aromatic ring fragmentation or loss of small neutral fragments. Isotopic chlorine patterns support molecular confirmation.
Within benzothiadiazine-based compounds, IDRA-21 exhibits distinct analytical behavior due to its specific substitution pattern. Comparative profiling against structurally related derivatives may reveal differences in retention time, UV absorption and fragmentation pathways.
For laboratory reference applications, identity confirmation may rely on a combination of techniques including HPLC retention time comparison, NMR spectral matching, mass spectrometric verification and melting/decomposition assessment.
Such multi-technique validation enhances confidence in structural assignment and batch consistency.
Does IDRA-21 contain a heterocyclic sulfone functionality?
Yes. The 1,1-dioxide group is a defining structural feature.
Is halogen substitution analytically relevant?
Yes. Chlorine contributes characteristic isotope patterns in mass spectrometry.
Can IDRA-21 be analyzed using chiral chromatography?
Yes, when stereochemical differentiation is required in research applications.
Disclaimer:
This product is intended for laboratory research use only. It is not intended for human or animal consumption, nor for medical, diagnostic, or therapeutic applications.
| Intended use: | Laboratory research and analytical reference purposes only |
| Application area: | Analytical chemistry, reference comparison and method development |
| End user: | Professional users in controlled research environments |
| Regulatory classification: | Chemical reference material |
