This compound belongs to the class of organic compounds known as phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by a phenyl group.
External Descriptors
Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Certificati (CoA, COO, BSE/TSE e tabella di analisi)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Proprietà chimiche e fisiche
Solubilità
DMSO : 50 mg/mL (117.32 mM; Need ultrasonic)
Calcolatori di soluzioni
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Recensioni
Recensioni dei clienti
Application Protocols
No manufacturer-tested application protocols are provided for this item.
General guidance (literature/common practice; adjust per your system)
Stock preparation: dissolve in anhydrous DMSO to 10–50 mM; vortex and, if needed, sonicate briefly. Filter (0.22 µm PTFE) for particulate removal.
Working solutions: dilute stocks into buffer to desired final concentration, maintaining DMSO at ≤1–2% v/v for cellular systems. Verify complex integrity by UV–Vis where feasible.
Spectroscopy: record baseline with matching solvent; scan 200–800 nm to identify LMCT regions. For paramagnetic samples, use shorter NMR acquisition times and wider spectral windows.
Stability checks: monitor over time at the intended temperature; assess for precipitation or spectral shifts indicative of ligand exchange.
Always adapt conditions to your assay and consult the primary literature for system-specific parameters.
Biological Roles
General context (no clinical claims)
Iron is essential for electron transfer, oxygen transport, and enzymatic catalysis. Strong Fe(III) chelators are widely used as research tools to modulate labile iron pools and to study metal homeostasis in cells and biomimetic systems (literature).
Deferasirox is a tridentate chelator; its Fe(III) complex models how high-affinity ligands sequester ferric iron, reducing participation in Fenton-type chemistry (literature). The pre-formed Fe(III) complex serves as a control in assays assessing ligand exchange, cellular uptake of complexes versus free ligand, and protein–metal interactions.
Biochemistry research applications
Probe competitive binding of biological chelators (e.g., citrate, transferrin mimics) and assess stability across physiological pH and ionic strengths.
Evaluate redox behavior of Fe(III) complexes and suppression of hydroxyl radical generation under physiologically relevant conditions.
Establish calibration curves for spectrophotometric detection of chelation endpoints.
Notes
Paramagnetism of Fe(III) influences NMR observables; EPR and Mössbauer (if 57Fe-enriched analogs are used) are more informative techniques.
For cellular studies, verify that the complex remains intact in the chosen medium; albumin and phosphate can alter speciation (literature).
Buffer Applications
This product is not a buffer reagent. It does not define or regulate pH and is not typically used to prepare buffering systems.
Practical note
If using in aqueous media, select buffers with minimal metal-complexing capacity (e.g., HEPES, PIPES) and avoid strong chelators (e.g., phosphate at high concentrations, EDTA) that may alter Fe(III) speciation.
Maintain consistent ionic strength to ensure reproducible binding and spectroscopic measurements.
Green Alternatives
Perspective
As a specific Fe(III)–ligand coordination complex, “greener alternatives” are context-dependent. If the goal is simply iron sequestration in process streams, biodegradable aminocarboxylate chelators (e.g., GLDA, MGDA) or citrate may offer improved environmental profiles compared with aromatic heterocycle-based chelators (literature/general).
Comparison (general considerations; not product specifications)
EDTA/DTPA–Fe(III): very strong, water-soluble complexes; persistent in the environment; high chelation capacity.
GLDA/MGDA–Fe(III): good chelation with improved biodegradability; effective in alkaline cleaning and water treatment contexts; typically lower binding constants than EDTA/DTPA.
Trade-offs
Choosing greener chelators may reduce persistence and toxicity concerns but can impact binding strength, selectivity, and compatibility with organic media.
Solvent angle
If dissolving or processing this complex, favor lower-toxicity solvents (e.g., MeCN over DMF; ethanol–water mixtures when feasible) and minimize DMSO content in downstream aqueous assays to reduce solvent burden.
Pharmaceutical Uses
Research-use-only notice
This material is designated For research use only. It is not intended for human or veterinary use, clinical applications, or as an active pharmaceutical ingredient.
Laboratory/formulation roles (general)
May be used as a reference or system-suitability standard during analytical method development and validation for chelation studies involving deferasirox.
Useful for forced-degradation and ligand-exchange challenge studies to define stability-indicating methods for formulations containing deferasirox or related chelators.
Can aid in calibrating spectrophotometric or chromatographic assays that monitor Fe(III) complex formation and persistence under formulation-relevant conditions.
Documentation
No pharmacopeial monograph information is provided for this item. Refer to the lot-specific CoA/Spec Sheet for any available assay and identity data.
Physical Properties
Item-specific values
Appearance: Not specified for this item; refer to CoA/Spec Sheet.
Grade/Purity: Not specified for this item; refer to CoA/Spec Sheet.
Molecular weight and formula: Not specified for this item; refer to CoA/Spec Sheet.
Literature/general characteristics of deferasirox Fe3+ complexes (for context; not product specifications)
Physical form: typically a solid coordination complex, often microcrystalline powders.
Solubility: commonly sparingly soluble in water; more soluble in polar aprotic organic solvents such as DMSO and DMF; limited solubility in alcohols; insoluble in nonpolar hydrocarbons (literature).
Charge and polarity: the prevalent 2:1 ligand-to-Fe(III) complex is overall neutral, contributing to low aqueous solubility (literature).
Spectroscopy: Fe(III)–phenolate/triazole complexes exhibit characteristic ligand-to-metal charge-transfer (LMCT) bands in the visible/near-UV region and strong UV absorption due to the aromatic ligand (literature). Exact maxima depend on solvent and stoichiometry.
Thermal behavior: coordination complexes of this class are generally thermally stable solids but may undergo ligand exchange or hydrolysis upon prolonged exposure to moisture or extreme pH (literature).
Do not treat these literature notes as batch specifications. Refer to the item’s CoA/Spec Sheet for exact data relevant to this SKU.
Quality and Grades
Item-specific grade/purity: Not specified for this item; refer to CoA/Spec Sheet.
Practical implications of grade (general guidance)
For quantitative coordination/analytical work or bioinorganic assays, impurities (free ligand, alternative iron content, adventitious metals, residual solvents) can influence stoichiometry, spectroscopic signatures, and binding readouts.
If HPLC or MS reference applications are intended, a higher-purity material and a documented assay method are typically required; UV cutoff/absorptivity and residual solvent panels are relevant but are not specified for this item.
For materials listed as “research use only,” batches are not qualified for clinical or diagnostic use and are not released against pharmacopeial monographs.
Documentation
Request the lot-specific CoA/Spec Sheet for: assay method for complex content, free-ligand % (if applicable), water/residual solvents, iron content by ICP-OES/ICP-MS, and identity testing (e.g., HPLC, UV-Vis, IR).
Reaction and Applications
This product is a pre-formed Fe(III) chelate and is not primarily used as a general-purpose reagent. However, it is valuable in the following research contexts (literature/general):
Bioinorganic/coordination chemistry controls: a defined Fe(III) complex of a clinically relevant tridentate ligand, useful as a reference in binding, displacement, and stability studies.
Spectroscopic standards: characteristic UV–Vis LMCT features and paramagnetic signatures can serve as benchmarks for Fe(III) chelation by deferasirox versus other ligands.
Analytical method development: reference standard for LC/UV or LC–MS method qualification when monitoring deferasirox/iron complex formation in formulation or metabolic in vitro studies.
Competitive chelation studies: assess ligand exchange with alternative chelators (e.g., EDTA, DTPA, citrate) across pH and ionic strength.
Practical tips
Work under controlled pH and minimal adventitious chelators to avoid unintended metal exchange.
Use plasticware or passivated glassware to minimize trace-metal adsorption when quantifying iron content.
For kinetic studies, maintain constant ionic strength and temperature; Fe(III) hydrolysis is suppressed by strong chelation but can occur upon extensive dilution in water.
Not typically employed in named organic reactions; its role is primarily as a coordination complex/standard.
Reaction Conditions
Not a reagent for bond-forming reactions; however, for studies involving complex stability and ligand exchange (literature/general):
Solvents: DMSO, DMF, MeCN for stock solutions; buffered aqueous media (HEPES, MOPS) for biological assays with controlled cosolvent percentages.
pH: Fe(III) chelates of this class are more stable in neutral to slightly basic conditions; strong acid/base can promote dissociation.
Temperature: ambient conditions are typical; kinetics can be temperature-dependent—conduct variable-temperature studies as needed.
Atmosphere: no strict air/moisture exclusion is generally required for the solid; minimize moisture during weighing to avoid hydration changes.
Competing ligands: avoid EDTA, phosphates (at high concentrations), and polyphenols if maintaining the complex is required.
Expected observations
UV–Vis spectra displaying LMCT bands; limited NMR utility due to Fe(III) paramagnetism; mass spectrometry may show intact complex or ligand-dependent fragments depending on ionization conditions.
Safety and Handling
GHS classification and hazard statements: Not specified for this item; refer to SDS.
General laboratory safety guidance (for coordination complexes; literature/general)
Avoid inhalation of dust and contact with skin/eyes. Use appropriate PPE: lab coat, safety glasses, and suitable gloves (e.g., nitrile).
Handle in a fume hood to minimize exposure to particulates and any solvent vapors used during dissolution.
Although not an oxidizer itself, the Fe(III) center can participate in redox chemistry; avoid mixing with strong reducing agents or strong oxidants unless intended.
Incompatibilities: strong acids/bases may promote ligand exchange or decomposition; aqueous chelating agents (e.g., EDTA) can compete for iron.
Environmental note: metal–organic complexes should not be released to drains; collect waste in appropriate containers for hazardous waste disposal.
First-aid overview (general)
Inhalation: move to fresh air; seek medical attention if symptoms persist.
Skin/eye contact: rinse with plenty of water for at least 15 minutes; remove contaminated clothing; seek medical attention if irritation develops.
Ingestion: rinse mouth; do not induce vomiting; seek medical attention.
Always consult the product’s SDS for authoritative, up-to-date hazard, toxicological, and first-aid information.
Solvent Selection
Polarity and miscibility (literature/general)
Deferasirox–Fe(III) complexes are typically neutral and aromatic-rich, giving low water solubility; dissolution is favored in polar aprotic solvents such as DMSO and DMF. Limited solubility may be achievable in MeCN; alcohols (MeOH/EtOH) often show modest solubility; hydrocarbons are generally unsuitable.
Practical selection tips
For stock solutions: anhydrous DMSO is commonly used (e.g., 10–50 mM), then diluted into assay buffers with attention to final DMSO %.
For spectroscopy: choose solvents with low background absorbance in the target wavelength region (e.g., dry MeCN or DMSO-d6 for NMR; note paramagnetism of Fe(III) will broaden NMR signals).
For crystallization: mixed solvent systems (e.g., DMSO/Et2O vapor diffusion) can be effective for growing X-ray quality crystals (literature general practice).
Comparison (general)
DMSO: highest solvating power; hygroscopic; may coordinate weakly.
DMF: good solubility; higher boiling point; moisture sensitive.
The material is the ferric (Fe3+) coordination complex of the tridentate chelator deferasirox (a 1,2,4-triazole-based, bis(salicylidene)-type donor framework).
Deferasirox binds Fe3+ typically in a 2:1 ligand-to-metal stoichiometry, providing O,N,O donor sets from phenolate oxygens and triazolyl nitrogen (literature). The resulting complex is overall neutral and features strong chelation with high denticity.
Key functional elements (ligand): phenolic oxygens capable of deprotonation and a 1,2,4-triazole ring that contributes a Lewis-basic nitrogen donor (literature).
2D depiction in words: An Fe3+ center is octahedrally coordinated by two identical bidentate/meridional O–N–O donor tridentate arms originating from two deferasirox ligands, forming two five- or six-membered chelate rings (literature, typical for this chelator class).
Notes
Exact stereochemical arrangement at Fe (Λ/Δ) can exist as optical isomers for octahedral complexes; mixtures are common unless resolved (literature).
Synthetic Utility
Scope
As a pre-formed Fe(III) coordination complex, this product is not a general building block for organic synthesis. It is primarily useful as a standard or control compound in coordination studies.
Potential niche uses (literature/general)
Benchmarking ligand design: compare new tridentate or hexadentate ligand scaffolds against the deferasirox–Fe(III) complex for binding affinity and stability.
Solid-state reference: crystallographic or spectroscopic reference for octahedral Fe(III) complexes containing phenolate and 1,2,4-triazole donors.
Test substrate in ligand-exchange kinetics, providing mechanistic insight into chelate effects, entropic contributions, and solvent participation.
Not typically involved in named organic transformations, catalysis, or as a stoichiometric reagent in bond-forming chemistry.
Target Specificity
Not applicable. This product is not a biological macromolecule (e.g., antibody, enzyme, inhibitor defined against a specific protein target) with measurable target specificity. It is a coordination complex used for chemical/biochemical research into iron chelation and speciation.
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