Teriflunomide impurity 3 - 10mM in DMSO , CAS No.1011244-72-6

CAS: 1011244-72-6 Cat. No.: T656622 Summenformel: C₁₄H₁₁F₃N₂O Molekulargewicht: 280.25 EG-Nummer: 824-254-4 PubChem CID: 13609518

GRADE & PURITY 10mM in DMSO

Storage

Protected from light,Store at -80°C

Shipped In

Dry ice packs + Cold packs

Übersicht

Teriflunomide impurity 3 (4-Amino-N-(4-trifluoromethylphenyl)benzamide) is a selective COX-1 inhibitor with an IC 50 of 30 µM. Teriflunomide impurity 3 is less active against COX-2 (IC 50 >100 µM)

In Vitro

Teriflunomide impurity 3 (4-Amino-N-(4-trifluoromethylphenyl)benzamide; compound 11q) is an amide-bond-reversed compound bearing trifluoromethyl and amino substituents showed potent COX-1-selective inhibitory activity. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

IC50& Target:COX-1 30 μM (IC 50 )

Specifications

Spezifikationen & Reinheit

10mM in DMSO

Biochemische und physiologische Mechanismen

Teriflunomide impurity 3 (4-Amino-N-(4-trifluoromethylphenyl)benzamide) is a selective COX-1 inhibitor with an IC 50 of 30 µM. Teriflunomide impurity 3 is less active against COX-2 (IC 50 >100 µM).

Storage

Protected from light,Store at -80°C

Verschickt in

Dry ice packs + Cold packs

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Namen und Kennungen

Isomere SMILES

C1=CC(=CC=C1C(=O)NC2=CC=C(C=C2)C(F)(F)F)N

PubChem CID

13609518

Molekulargewicht

280.25

Application Protocols

No vendor-tested biological assay protocols apply. Below is a general, non-item-specific example for analytical calibration using small-molecule impurity standards.

Example: LC–MS calibration curve preparation (general guidance)

• Stock: Dissolve the material at 1–10 mg/mL in anhydrous DMSO or ACN (protect from light). Record exact weight to 0.01 mg.
• Intermediates: Prepare a 100–1000 µg/mL intermediate in ACN:water (50:50) or initial mobile phase.
• Calibrators: Prepare ≥6 levels spanning expected range (e.g., 0.5–200 ng/mL for LC–MS). Include low, mid, and high QCs independently prepared.
• Matrix matching: If quantifying in formulated API solutions, spike calibrators into matched diluent to mitigate matrix effects.
• Injection: 1–5 µL on a C18 or phenyl column; water/ACN + 0.1% formic acid gradient. Monitor quantifier and qualifier ions; confirm ion ratio within acceptance limits.
• Stability: Evaluate bench-top (2–6 h), autosampler (4–24 h at 4–10°C), and freeze–thaw (3 cycles) stability; set handling limits accordingly.

Quality control:

• Verify back-calculated concentrations within ±15% (±20% at LLOQ). Track system suitability (retention time, peak tailing, resolution vs API).

Note: Adapt concentrations, volumes, and detection settings to your instruments and regulatory context. This is illustrative, not item-specific.

Biological Roles

This product is supplied as a defined small-molecule impurity standard related to teriflunomide and is not intended for biological or clinical use.

• Biological function: No biological role is assigned to this impurity standard. Any presence in biological matrices would be incidental to studies of teriflunomide synthesis or degradation.
• Metabolic context (general): Drug-related impurities can arise from synthetic byproducts, process impurities, or degradation products formed under stress (acid/base, oxidation, photolysis). Their occurrence and levels in pharmaceuticals are governed by ICH impurity guidelines.
• Use in bioanalytical method development: The standard may be used to evaluate potential interference or coelution in LC–MS/MS assays targeting teriflunomide in preclinical research samples, by assessing retention and MS/MS transitions. Any such work should remain non-clinical and exploratory.

Note:

• No claims are made regarding pharmacodynamics, pharmacokinetics, or safety in vivo. This material is provided strictly for research use only and should not be used in diagnostic procedures, clinical trials, or as a therapeutic agent.

Buffer Applications

This product is not a buffering agent and is not typically used to prepare biological or analytical buffers.

Practical notes for analytical workflows (general):

• If diluting standards into aqueous systems, ensure the diluent is compatible with your mobile phase (e.g., water/ACN or water/MeOH with volatile additives such as 0.1% formic acid or 5–10 mM ammonium acetate).
• Maintain sufficient organic content in the sample diluent to prevent precipitation (commonly 5–30% organic, depending on solubility).
• Filter aqueous buffers through 0.2 µm membranes to reduce particulate matter and improve chromatographic reproducibility.

Green Alternatives

While the compound itself is fixed, you can substantially improve environmental performance by optimizing solvents, scale, and cold-chain logistics in analytical workflows.

Greener solvent choices (general guidance):

• Prefer MeOH over ACN where chromatographic performance allows; MeOH is typically considered greener with lower supply-chain risk.
• Consider ethanol or isopropanol for sample handling and rinsing where LC method compatibility permits.
• For mobile phases, use water-rich gradients and maintain volatile buffers (e.g., ammonium acetate/formate) to avoid phosphate waste in LC–MS methods.

Comparison (general; performance depends on your method):

• ACN: low viscosity, strong eluotropic strength; higher environmental and supply risk.
• MeOH: renewable routes possible; higher backpressure; may change selectivity beneficially.
• EtOH/iPrOH: greener but often higher viscosity and altered selectivity; suitable for scouting.

Operational improvements:

• Miniaturize injections and use UPLC to reduce solvent consumption.
• Solid-phase extraction (SPE) or microextraction can minimize sample solvent volumes versus LLE.
• Reduce cold-chain footprint by consolidating shipments and transferring the received material promptly to long-term storage, limiting dry ice usage.

Documentation:

• Record solvent volumes and waste streams; substitute greener options during method robustness studies to ensure performance targets are still met.

Pharmaceutical Uses

This material has no therapeutic use. It serves as a reference standard for analytical control of teriflunomide-related impurities.

Typical roles in pharmaceutical quality (general):

• Impurity identification: Confirms the identity of “impurity 3” in drug substance/product during development and release testing.
• Quantitation/qualification: Supports quantification for threshold assessments per ICH Q3A/B and qualification strategies per risk-based approaches.
• Method validation: Used to demonstrate specificity, linearity, accuracy, precision, and robustness for stability-indicating methods (HPLC/UPLC/LC–MS).
• Reference comparisons: Establishes relative response factors (RRFs) and retention-time windows for peak tracking across sites.

Documentation and compliance:

• Maintain traceability to the lot-specific CoA; document storage, handling, and expiry/retest dates.
• Where pharmacopoeial monographs exist for the API, align internal methods with monograph conditions; however, no pharmacopoeial status is claimed for this impurity in this listing.

Restrictions:

• For research and laboratory use only. Not for use in humans or for diagnostic purposes.

Physical Properties

Item-specific physicochemical constants have not been provided. For planning purposes, rely on the CoA/SDS and verify experimentally under your method conditions.

Item-specific data:

• Appearance: Not specified for this item; refer to CoA/Spec Sheet.
• Molecular Weight: Not specified for this item; refer to CoA/Spec Sheet.
• Molecular Formula: Not specified for this item; refer to CoA/Spec Sheet.
• Melting/Boiling Point: Not specified for this item; refer to CoA/Spec Sheet.
• Density, Refractive Index, pKa, logP: Not specified for this item; refer to CoA/Spec Sheet.
• Solubility: Not specified for this item; refer to CoA/Spec Sheet.

General laboratory guidance (literature/practice-based, not item-specific):

• For small-molecule drug impurities, initial dissolution often succeeds in anhydrous DMSO, DMF, MeOH, or ACN. If water compatibility is required, prepare concentrated organic stocks and dilute into aqueous media while preventing precipitation.
• Assess UV absorbance in the 200–400 nm range to select detector settings for HPLC/UPLC methods.
• For LC–MS methods, use volatile systems (e.g., water/ACN or water/MeOH with 0.1% formic acid or 5–10 mM ammonium acetate) and confirm ionization efficiency in both ESI(+) and ESI(−).
• Determine solution stability (bench-top, autosampler, freeze–thaw) empirically; document any degradation or adsorption to vial materials.

Note: All numerical specifications for this catalog item are “Not specified” here and must be confirmed against the lot-specific CoA.

Quality and Grades

Item-specific grade/purity values are not provided here and should be taken from the lot-specific Certificate of Analysis (CoA).

• Grade/Purity (this item): Not specified for this item; refer to CoA/Spec Sheet.

Context and expectations for impurity reference standards (general):

• High-quality impurity standards typically include:
  • Identity confirmation by orthogonal techniques (e.g., 1H/13C NMR, HRMS, and LC/UPLC retention match).
  • Chromatographic purity reported by area % under specified detection conditions.
  • Residual solvents and water content by validated methods (GC headspace, Karl Fischer), when applicable.
  • Documentation of counter-ions, salt/solvate form, and stereochemical assignment (if relevant).
• For analytical use (e.g., ICH Q3A/B impurity profiling), ensure your internal specification aligns with the CoA’s method parameters (column, mobile phase, detection) to avoid apparent purity discrepancies.

Stabilizers/antioxidants:

• If stabilizers are present, they will be disclosed on the CoA/SDS. No stabilizer information is specified in this listing.

Use suitability:

• This material is intended for research and analytical use only (system suitability, impurity identification/quantitation, method validation). Not for human or veterinary use. Confirm concentration assignment (if solution form) and expiry/retest date per CoA.

Tip:

• Upon receipt, record storage and chain-of-custody, and consider preparing single-use aliquots under inert atmosphere to preserve integrity.

Reaction and Applications

This product is primarily an analytical standard rather than a synthetic reagent. Its main utility lies in pharmaceutical impurity control and method development related to teriflunomide.

Analytical applications (general, expand-as-you-use):

• Method development/validation: Establish specificity, linearity, accuracy, precision, LOD/LOQ for teriflunomide-related impurities per ICH Q2(R2). Use this impurity to challenge separation selectivity and peak purity tools.
• System suitability: Define resolution factors vs parent and other impurities; lock retention time windows and relative response factors (RRFs) if applicable.
• Identification/confirmation: Match RT, UV spectrum, and MS/MS fragments to confirm the presence of impurity 3 in stressed or aged samples.
• Forced degradation studies: Track formation/consumption pathways of degradants under acid/base, oxidative, thermal, and photolytic stress (ICH Q1A). This standard supports assignment of unknown peaks.
• Stability-indicating methods: Incorporate into RP-UPLC/LC–MS methods; evaluate robustness (flow, temperature, pH, gradient slope) against coelution.

Practical tips (not item-specific):

• Prepare fresh working standards daily or per autosampler stability study; store master stocks at −80°C, protected from light.
• Use bracketing calibration if drift or adsorption is observed at low ng/mL.
• For MS, acquire full-scan and product-ion spectra to build a spectral library. Document qualifier/quantifier ion ratios for confirmation.

Note: No synthetic or medicinal applications are claimed; this item is for research/analytical use only.

Reaction Conditions

No item-specific reaction conditions are applicable because this material is supplied as an analytical impurity standard rather than a reagent. The following are general conditions relevant to its use in analytical chemistry.

General LC/UPLC conditions (literature/practice-based examples; not item-specific):

• Columns: C18, phenyl-hexyl, or polar-embedded phases (50–150 mm length; 2.1–4.6 mm ID; sub-2–5 µm particles).
• Mobile phases: Water with 0.1% formic acid or 5–10 mM ammonium acetate (A) and ACN or MeOH (B). Gradient from 5–60% B over 5–15 min often resolves API/impurities.
• Flow/Temp: 0.2–1.0 mL/min; 30–45°C to modulate selectivity and reduce backpressure.
• Detection: UV/DAD at 200–400 nm; MS in ESI(±) with data-dependent MS/MS for confirmation.

Sample handling:

• Prepare stock solutions in DMSO/ACN/MeOH; dilute into initial mobile phase. Verify absence of precipitation or carryover.
• Assess autosampler stability (e.g., 4–24 h at 4–10°C) and freeze–thaw robustness on calibration standards and QCs.

Expected analytical outcomes (general):

• Baseline separation from teriflunomide and other known impurities under at least one chromatographic selectivity regime.
• Reproducible retention time (RSD < 1%) and linear calibration over intended range after appropriate response factor assessment.

Note: For any synthetic reactions involving this compound, no guidance is provided here; consult structure-specific literature if applicable in your program.

Safety and Handling

Safety classifications for this specific item have not been provided and must be confirmed in the SDS supplied with the shipment.

Regulatory/GHS (item-specific):

• Signal Word: Not specified for this item; refer to SDS.
• H-Statements: Not specified for this item; refer to SDS.
• GHS Classification: Not specified for this item; refer to SDS.
• Pictograms: Not specified for this item; refer to SDS.

General laboratory precautions (good practice, not item-specific):

• Handle in a fume hood; avoid inhalation of dusts/aerosols and skin/eye contact.
• Wear appropriate PPE: lab coat, safety glasses, and chemical-resistant gloves (e.g., nitrile). For weighing fine powders, consider double-gloving and antistatic measures.
• Avoid exposure to light; minimize time at ambient temperature to limit degradation.
• Keep away from strong oxidizers and incompatible reagents until compatibility is known.

First-aid overview (refer to SDS for authoritative guidance):

• Skin/eye contact: Rinse with water for ≥15 min; remove contaminated clothing. Seek medical advice if irritation persists.
• Inhalation: Move to fresh air. Seek medical attention if symptoms occur.
• Ingestion: Rinse mouth. Do not induce vomiting; seek medical attention.

Spill response and waste:

• Collect small spills with inert absorbent. Dispose according to local regulations for laboratory organic waste.

Storage note:

• Follow item-specific storage: Store at −80°C, protected from light. Shipped on dry ice + cold packs. Limit freeze–thaw cycles by aliquoting upon first thaw.

Solvent Selection

Given the lack of item-specific solubility data, begin with a tiered approach prioritizing analytical compatibility and stability.

Recommended starting points (general guidance):

• Primary solvents for stock solutions: anhydrous DMSO, DMF, MeOH, or ACN. These provide good solvating power for many drug-like impurities and are LC-compatible.
• Aqueous dilution: If needed, dilute organic stocks into water or buffer slowly (vortex/sonicate) to avoid precipitation. Maintain final organic content (e.g., 5–30%) compatible with your chromatographic method.
• LC–MS considerations: Prefer ACN/water or MeOH/water with volatile additives (0.1% formic acid or 5–10 mM ammonium acetate). Evaluate both ESI(+) and ESI(−) for optimal response.

Selection criteria:

• Analyte stability: Screen for degradation in protic vs aprotic, acidic vs basic media. Protect from light throughout.
• Adsorption: Use low-bind PP or glass vials; some aromatic/heteroaromatic compounds adsorb to plastics at low ng/mL.
• Viscosity vs accuracy: DMSO enables high solubility but is viscous; for micro-volume pipetting precision, consider ACN or MeOH for working dilutions.

When to choose alternatives:

• If poor solubility in common organics, explore ethyl acetate or isopropanol for intermediate dissolution, then exchange into LC-compatible media via evaporation and reconstitution.

Small comparison (general):

• DMSO: maximal solubility; poor volatility; excellent for stocks.
• ACN: LC–MS friendly; low viscosity; limited for very polar species.
• MeOH: broadly compatible; may promote transesterification in sensitive esters (general caution).

Storage and Reconstitution

Item-specific handling conditions provided by Aladdin Scientific:

• Storage Conditions: Protected from light, Store at −80°C.
• Shipped In: Dry ice packs + Cold packs.

Reconstitution and handling (general recommendations for small-molecule impurity standards):

• Allow the container to equilibrate to room temperature inside a desiccator before opening to prevent moisture condensation on cold material.
• Reconstitute in dry, LC-compatible solvents such as DMSO, ACN, or MeOH. Vortex/sonicate gently to assist dissolution.
• Prepare single-use aliquots in low-bind vials; purge headspace with inert gas if feasible. Refreeze aliquots at −80°C, protected from light.
• Avoid repeated freeze–thaw. Document the number of thaw events and cumulative bench-top time.

Stability (item-specific):

• Long-term stability: Not specified for this item; refer to CoA/Spec Sheet.
• Solution stability: Not specified for this item; determine empirically under your method conditions.

Labeling and traceability:

• Record lot number, preparation date, solvent, and concentration on each aliquot. Cross-reference with your LIMS/ELN.

Disposal:

• Dispose of unused solutions and rinses as organic laboratory waste in accordance with institutional and local regulations.

Structure and Identity

Brief overview: This product is a defined small‑molecule impurity standard associated with the API teriflunomide, intended for research and analytical use (e.g., impurity profiling, method development, and system suitability).

• SKU: T656622
• Product Name: Teriflunomide impurity 3
• CAS: 1011244-72-6
• PubChem CID: 13609518 (literature identifier)
• Category Path: 全部 / 可售 / 小分子和化合物库
• Research Use: For research use only

Identity fields (item-specific):

• Molecular Formula: Not specified for this item; refer to CoA/Spec Sheet.
• Molecular Weight: Not specified for this item; refer to CoA/Spec Sheet.
• InChIKey: Not specified for this item; refer to CoA/Spec Sheet.
• SMILES: Not specified for this item; refer to CoA/Spec Sheet.

Structural description (general context):

• This impurity is structurally related to teriflunomide (the primary active metabolite of leflunomide). The precise substitution pattern and functional groups for “impurity 3” should be taken from the accompanying CoA/SDS or primary reference standard documentation.
• For unambiguous identification in your lab records, pair the CAS RN with in‑house spectral data (1H/13C NMR, HRMS, and orthogonal chromatographic retention) obtained upon receipt.

Practical tip:

• When first opening the vial, record lot number, visually inspect material, and acquire quick LC/UV and LC–MS fingerprints to lock identity against your method before routine use.

Synthetic Utility

This product is provided as an impurity reference standard and is not primarily intended as a building block. Without item-specific structural disclosure here, synthetic applications cannot be detailed.

General considerations (non-item-specific):

• Reference impurities can aid in mapping process pathways by correlating observed impurities to proposed mechanisms (e.g., incomplete conversions, over-reactions, rearrangements) during route scouting and scale-up.
• In development chemistry, isolated impurities are sometimes used to probe reaction selectivity (e.g., confirming whether a step consumes or generates a particular impurity) and to optimize workup/crystallization conditions for improved purge.
• If the structure is known in your program, you may evaluate standard transformations (e.g., protection/deprotection, oxidation/reduction) to confirm interconversion risks with the API or other impurities under process conditions.

Caution:

• Do not repurpose impurity standards as generic starting materials without a thorough risk assessment (unknown stabilizers, trace contaminants, and documentation not aligned to GMP starting materials).
• For any synthetic exploration, independently confirm identity and purity by orthogonal methods and ensure compatibility with your laboratory’s safety policies.

Target Specificity

Not applicable. This product is a small-molecule impurity standard and is not an antibody, probe, or targeted biological reagent. No antigen/epitope, species reactivity, clone, or isotype information applies.