SW203668 TFA , CAS No.2117405-48-6

CAS: 2117405-48-6 Cat. No.: S1448677 Fórmula: C₂₄H₂₀F₃N₃O₄S Peso molecular: 503.49

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

SW203668 TFA is a benzothiazole compound, shows anti-tumor activity against lung cancer cell lines (IC 50 =0.022-0.116 μM).

Specifications

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Nombres e identificadores

Peso molecular

503.49

Application Protocols

No tested applications or protocols are provided for SW203668 TFA in the current product data.

General small-molecule handling protocols (research use):

• Stock preparation: Dissolve to 10–50 mM in anhydrous DMSO. Vortex and sonicate briefly if needed. Filter (0.22 µm PTFE) for particulate removal when preparing aqueous working solutions.
• Dosing: Calculate concentrations using the correct molecular weight for the salt stoichiometry (verify on CoA). Record final DMSO percentage in assays.
• Storage of working stocks: Aliquot into low-binding microtubes to minimize freeze–thaw; store at −20 °C or per assay requirements. Avoid repeated freeze–thaw cycles.
• Controls: Include vehicle-only and, where possible, an orthogonal positive control compound to benchmark assay performance.

For any specialized application (e.g., cell treatment, biochemical inhibition, target engagement), develop protocol specifics in-house and validate concentration ranges, exposure times, and endpoints.

Biological Roles

Item-specific biological function, target class, and pathway information for SW203668 TFA are not provided in the current data.

General considerations for small-molecule TFA salts in life-science research:

• The TFA salt form is typically used to deliver a defined protonation state and improved handling for bioassays. Biological activity derives from the parent cation (free base in situ), not from the TFA counterion, which is generally considered an inactive spectator at typical assay concentrations.
• Assay performance:
  • Be mindful of potential assay interference from residual TFA at higher concentrations, especially in enzyme or binding assays sensitive to ionic strength or weak acidity.
  • Document salt stoichiometry to calculate accurate molar dosing.
• Stock preparation (general):
  • Prepare concentrated DMSO stocks and dilute into the assay buffer with mixing; monitor for precipitation. Adjust pH or co-solvent fraction if needed.

If a specific target, pathway, or phenotype is known for SW203668, refer to the product’s CoA/Spec Sheet or associated literature for detailed mechanistic context. Without those details, users should validate activity in-house with appropriate positive/negative controls and orthogonal assays.

Buffer Applications

This product is a small-molecule TFA salt and is not intended as a buffering reagent. No defined buffer capacity or pKa set is provided.

Practical notes (general):

• When formulating assay solutions, consider that trifluoroacetate can contribute slight acidity depending on concentration. However, at typical micromolar assay levels, buffering is governed by the assay buffer (e.g., PBS, HEPES, Tris), not by the compound.
• If pH sensitivity is critical, measure solution pH after adding the compound stock. If necessary, adjust pH or use a counterion-exchanged form (e.g., chloride) to minimize acid contribution.

For true buffer preparation guidance (HEPES, Tris, phosphate, etc.), refer to dedicated buffering agents; this product is not typically used for that purpose.

Green Alternatives

Because the product is a defined small-molecule TFA salt rather than a process solvent or reagent class, “green alternatives” relate mainly to handling practices and optional counterion choices rather than substituting the compound itself.

Practical greener considerations (general):

• Counterion selection: Where TFA can interfere with MS or bioassays, consider exchanging to chloride or acetate—both are more benign in many contexts and reduce fluorinated waste.
• Solvent choices: Use water or ethanol where feasible for stock solutions; otherwise, minimize DMSO volumes and use solvent recycling when possible.
• Work-up and purification: Prefer aqueous bicarbonate basification and liquid–liquid extraction over large-scale TFA usage. Employ buffered, low-toxicity mobile phases (formic/acetic acid modifiers) instead of TFA in LC when MS sensitivity is needed.

Comparison (general, literature-based):

• TFA counterion vs. HCl counterion:
  • Pros of TFA: often better crystallinity, lower hygroscopicity for some scaffolds; convenient formation after TFA deprotection.
  • Pros of HCl: easier removal of residual acid, less MS suppression, reduced fluorinated waste.

Environmental note:

• Fluorinated waste should be minimized and segregated per institutional policies. Use small-scale salt exchanges to limit TFA-containing effluents.

Pharmaceutical Uses

No pharmacopeial status, excipient role, or formulation specifications are provided for SW203668 TFA.

General notes (research-only context):

• Many discovery-stage amine-containing candidates are supplied as TFA salts for improved handling and solid-state properties. In early screening, TFA salts allow reproducible weighing and solution preparation.
• For developability assessments, counterion screening (e.g., HCl, mesylate, fumarate) may be performed to optimize solubility, hygroscopicity, and stability. TFA is often replaced in later stages to reduce fluorinated impurities and analytical complications.
• Analytical development typically monitors: assay content by qNMR or HPLC, residual solvents, water by KF, and counterion content. Salt stoichiometry must be accounted for when reporting dose equivalents.

This product is supplied strictly for research use only and is not intended for human or veterinary use, diagnostic procedures, or as an API/excipient in commercial formulations.

Physical Properties

• 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: Not specified for this item; refer to CoA/Spec Sheet.
• Melting point, boiling point, density, refractive index: Not specified for this item; refer to CoA/Spec Sheet.
• Solubility: Not specified for this item; refer to CoA/Spec Sheet.
• LogP, pKa: Not specified for this item; refer to CoA/Spec Sheet.

General literature guidance for small-molecule TFA salts (not item-specific):

• Many amine-containing drug-like molecules form crystalline TFA salts with increased melting points relative to free bases and improved bench handling.
• Solubility profile is often enhanced in polar protic solvents (water, methanol, ethanol) and in DMSO; actual solubility is scaffold-dependent and must be determined empirically.
• Trifluoroacetate counterion may contribute to mild acidity in aqueous media; measured pH will depend on concentration and degree of protonation.

Practical characterization tips (general):

• Verify salt stoichiometry (e.g., mono-, di-, or mixed salts) by 19F NMR and ion chromatography where applicable.
• Water content by Karl Fischer, residual TFA by quantitative NMR, and counterion analysis are common QC checks for TFA salts.
• For LC–MS, negative-mode signals of TFA (m/z 113 for CF3COO−) can appear; positive mode typically monitors the protonated free base after in-source desolvation.

Quality and Grades

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

How to interpret grades (general guidance):

• Research grade small molecules are typically qualified by identity (1H/13C NMR, HRMS), purity by HPLC/UPLC (UV and/or ELSD), and residual solvent analyses. Some vendors also report counterion content and water via KF.
• For TFA salts, grade may note: salt stoichiometry (e.g., 1.0–1.2 equiv TFA), residual inorganic content, and UV chromatographic profile. Low-UV-absorbing solvents and clean baselines are preferable for bioassay suitability.

What to check on receipt (best practices):

• Confirm appearance and integrity of container; review batch-specific CoA for purity method (wavelength, gradient) and salt ratio.
• If LC–MS is part of your workflow, verify the free base mass and the presence/amount of TFA by 19F NMR or IC when necessary.
• For sensitive applications (e.g., biochemistry screens), consider brief drying under high vacuum to remove adsorbed moisture and volatile acids prior to preparing stock solutions.

Stabilizers/additives:

• Stabilizer information: Not specified for this item; refer to CoA/Spec Sheet.
• Unless stated otherwise, no additional stabilizers are assumed; confirm on the CoA if low-level TFA or other acids are present beyond the counterion.

Reaction and Applications

No item-specific application notes are provided. The following guidance addresses common laboratory uses of small-molecule TFA salts.

• Handling the salt vs. free base (general):

  • TFA salts are often chosen for improved isolation/crystallinity after a final synthetic step or deprotection with TFA. They are convenient for weighing and preparing assay stocks.
  • For synthetic transformations requiring the neutral amine, convert the salt to free base by partitioning between an organic solvent and aqueous base (e.g., NaHCO3/Na2CO3 or dilute NaOH), isolate, dry, and proceed.

• Counterion exchange (general):

  • If TFA is undesirable (e.g., LC–MS suppression, biological assay interference), exchange to chloride or acetate via passage through a chloride-form ion-exchange resin or by acid-base workup with HCl/AcOH.

• Purification tips (general):

  • Reverse-phase chromatography with volatile acids (formic or acetic acid) is preferred if minimizing residual TFA. Strongly basic stationary phases can scavenge TFA but may cause adsorption of amines—pretest conditions.

• Analytical considerations:

  • Quantify residual TFA by 19F NMR with an internal standard, or by ion chromatography when needed.

• Use in screening:

  • The salt form is frequently used in chemical biology and probe discovery; prepare consistent stock solutions and document salt stoichiometry to ensure reproducible molar dosing.

Reaction Conditions

No reaction conditions are specified for SW203668 TFA. The following general conditions relate to handling a TFA salt when synthetic transformations are planned on the parent base:

• Free base generation (general):
  • Suspend the TFA salt in an organic solvent (e.g., dichloromethane or ethyl acetate). Wash with saturated NaHCO3 or 0.5–1 M Na2CO3 to liberate the free base. Separate organic layer, dry (Na2SO4), filter, and concentrate under reduced pressure. Validate by NMR/LC–MS.
• Salt exchange (general):
  • Dissolve the salt in minimal water/methanol and pass through a chloride-form ion-exchange resin; elute with water or dilute HCl to obtain the HCl salt after concentration/lyophilization.
• Coupling reactions:
  • If residual TFA inhibits amide coupling, premake the free base and use standard peptide/amide coupling agents (e.g., HATU, EDCI, PyBOP) in DMF/MeCN with a non-nucleophilic base (DIPEA). Monitor by LC–MS.
• Expected yields and times: Highly substrate-dependent; run test reactions on milligram scale and optimize equivalents and solvent polarity.

These are general literature practices; tailor to the specific structure once available. Always verify that the compound is stable to the selected pH and temperature.

Safety and Handling

• GHS Classification: Not specified for this item; refer to CoA/Spec Sheet and SDS.
• Signal Word: Not specified for this item; refer to SDS.
• Hazard (H) Statements: Not specified for this item; refer to SDS.
• Pictograms: Not specified for this item; refer to SDS.

General laboratory safety for small-molecule TFA salts:

• Handle in a chemical fume hood, minimizing dust and aerosol formation. Wear appropriate PPE: lab coat, safety glasses, and nitrile gloves.
• Avoid inhalation, ingestion, and skin/eye contact. Wash thoroughly after handling. Keep container tightly closed.
• Incompatibilities (general): strong bases (may deprotonate the salt), strong oxidizers; avoid mixing with reactive acylating agents or dehydrating reagents without proper controls.
• First-aid overview (general):
  • Skin/eye contact: Rinse with water for at least 15 minutes; remove contaminated clothing; seek medical attention if irritation persists.
  • Inhalation: Move to fresh air; seek medical attention for persistent symptoms.
  • Ingestion: Rinse mouth; do not induce vomiting; seek medical attention.
• Spill response: Avoid dust; collect with inert absorbent; dispose per institutional and local regulations.
• Fire-fighting: Use CO2, dry chemical, or foam; combustion may produce irritating/toxic fumes (including fluorinated species from TFA).

Always consult the product-specific SDS for authoritative hazard classifications and response measures.

Solvent Selection

Item-specific solubility data are not available. Selection should be guided by small-molecule TFA salt behavior and your assay constraints.

General recommendations (literature/general):

• Primary stock solvents: DMSO (high solvating power for diverse scaffolds) and water/buffer for highly polar salts. Methanol or ethanol can be used for intermediate polarity.
• If converting to the free base to enhance solubility in nonpolar media, perform basification and isolate the neutral compound, then dissolve in aprotic solvents (e.g., MeCN, THF, EtOAc) as appropriate.
• Beware LC–MS suppression from TFA in mobile phases. If you observe ion suppression, exchange the counterion (e.g., to chloride) or prepare free base. Alternatively, use FA or AcOH in mobile phases.

Miscibility and polarity notes (general):

• TFA salts are typically more soluble in polar protic and dipolar aprotic solvents than in hydrocarbons.
• Hygroscopicity may increase with salt form; use dry, freshly opened solvents for quantitative work.

A practical approach:

• Start with 10–50 mM stocks in anhydrous DMSO, then dilute into assay buffer with gentle mixing to final DMSO ≤0.1–1% v/v per biological tolerance.
• If precipitation occurs on dilution, adjust pH, ionic strength, or co-solvent fraction (e.g., 5–10% MeOH) and re-assess.

Storage and Reconstitution

• Storage Conditions (item-specific): Store at −20 °C.
• Shipped In (item-specific): Ice chest + ice pads.
• Appearance: Not specified for this item; refer to CoA/Spec Sheet.

General guidance for small-molecule TFA salts:

• Protect from moisture; store in a tightly sealed, inert-container (e.g., amber vial) with desiccant. If light-sensitive scaffolds are suspected, protect from light.
• Before opening, allow the sealed container to equilibrate to room temperature to avoid moisture condensation.
• Reconstitution: In the absence of item-specific solubility data, prepare an initial stock at 10–50 mM in anhydrous DMSO. Alternatively, test solubility in water or aqueous buffer if the salt is highly polar. Confirm clarity and stability over 24–48 h at intended storage temperature.
• Aliquoting: Prepare single-use aliquots to minimize freeze–thaw. Record preparation date, solvent, and concentration on the label.
• Stability: Item-specific stability and shelf-life are not specified; refer to CoA/Spec Sheet. As a best practice, monitor by HPLC/LC–MS periodically to confirm assay content and absence of degradation.

Research Use Note: For research use only.

Structure and Identity

This product is supplied as the trifluoroacetate (TFA) salt of SW203668. The precise molecular structure, identifiers, and formula for this specific salt are not provided in the current product data.

• Item-specific identifiers:

  • CAS: 2117405-48-6
  • Chemical Name: Not specified for this item; refer to CoA/Spec Sheet.
  • 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 features (general notes for TFA salts; literature/general):

  • The “TFA” designation indicates the compound is present as a trifluoroacetate counterion salt, typically arising from protonation of a basic center (commonly a primary/secondary/tertiary amine or imidazole-like nitrogen) paired with CF3COO−.
  • The salt form generally enhances crystallinity and handling, and can affect solubility and stability relative to the free base.

• 2D structural description (general):

  • The cationic organic molecule (SW203668·H+ if monoprotonated) is paired with trifluoroacetate anion (−O2C–CF3). Specific ring systems, stereochemistry, and functional groups of SW203668 are not available in the current record.

Synthetic Utility

Item-specific functional groups and reactivity of SW203668 are not provided. The following addresses general use of TFA salts in synthesis:

• Final isolation form: Basic small molecules are often isolated as TFA salts after deprotection with TFA (e.g., Boc removal). The salt provides improved crystallinity and facilitates weighing.
• Transition to reactivity: For reactions requiring a free amine (e.g., amide coupling, reductive amination, N-alkylation), convert the TFA salt to the free base by basification and extraction prior to use; residual TFA can inhibit coupling reagents or poison catalysts.
• Ion-pairing chromatography: TFA can act as an ion-pairing agent in RP-HPLC; however, for prep scale, consider formic/acetic acid modifiers if MS detection is needed.
• Salt exchange: Transform to alternative counterions (HCl, tosylate, mesylate) to adjust crystallization behavior or improve downstream processing.
• Analytical confirmation: 19F NMR provides a rapid check for TFA presence and estimates stoichiometry alongside 1H/13C NMR for the organic cation.

Note: Without structure-specific information, do not assume compatibility with strong bases, nucleophiles, or oxidants. Perform small-scale trials and monitor by TLC/LC–MS.

Target Specificity

Target, pathway, and binding specificity for SW203668 TFA are not provided in the product data. No antigen/epitope or biological target details are available.

• Item-specific details (clone, isotype, species reactivity): Not applicable; this is not an antibody or protein reagent.
• For small-molecule probes, target annotation (e.g., enzyme, receptor, pathway) should be obtained from the CoA/Spec Sheet or primary literature, if available.

Users are encouraged to document internal target validation data (IC50/Ki, selectivity panels, cell-line/organism context) for reproducibility and comparison across studies.