CRA-2059 TFA - Moligand™, 10 mM in DMSO

Cat. No.: C1498840

GRADE & PURITY Moligand™, 10 mM in DMSO

Storage

Desiccated,Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

CRA-2059 is a highly specific and selective tryptase inhibitor, with a K i of 620 pM for recombinant human tryptase-β (rHTβ) .

Specifications

Specifications & Purity

Moligand™, 10 mM in DMSO

Storage

Desiccated,Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Application Protocols

No vendor-tested application protocols are provided for CRA-2059 TFA. The following general steps are common for handling small-molecule library members in screening contexts.

• Preparing stock solutions (general):

  • Warm to room temperature in a desiccator to avoid condensation. Weigh quickly. Dissolve in anhydrous DMSO to a convenient concentration (e.g., 10–50 mM), vortex and sonicate if needed. Filter through 0.2 μm PTFE for particulate-sensitive assays.

• Plate handling (general):

  • Use low-binding polypropylene plates/tubes. For serial dilutions, pre-wet tips with solution to improve accuracy. Maintain constant DMSO across wells and include vehicle controls.

• Assay addition (general):

  • Add compound last to minimize precipitation. Mix gently. Inspect for turbidity. If using high-throughput robotics, validate transfer volumes and compound homogeneity with a dye test or gravimetric QC.

• Stability checks (general):

  • Assess freeze–thaw tolerance by LC at defined intervals. Use single-use aliquots where possible. Protect from light if the scaffold is chromophoric.

• Item-specific note:

  • No specific dilutions, positive controls, or instrument settings are defined for CRA-2059 TFA. Refer to your assay SOPs and confirm compatibility with the TFA counterion and selected co-solvent.

Biological Roles

This listing provides no biological or target annotations for CRA-2059 TFA. As a Moligand™ library member, it is intended for research screening and in vitro experimentation without assigned physiological function.

• Item-specific biological data:

  • Mechanism of action, pathways, and targets: Not specified for this item; refer to CoA/Spec Sheet or internal screening results.

• General considerations (non-item-specific):

  • Library compounds are commonly profiled in biochemical or biophysical assays to elucidate potential interactions. Any observed activity should be considered preliminary until orthogonal validation is performed to rule out assay interference or colloidal aggregation.
  • The trifluoroacetate counterion does not confer a biological role; it primarily affects physicochemical handling. Upon dilution into buffered systems, the counterion impact is typically minimal but should be controlled for in sensitive assays.

• Best practices:

  • Include appropriate counter-screening, detergents (if aggregation is suspected), and redox controls (if the scaffold is redox-active).
  • Confirm on-target effects using multiple assay formats and, if relevant, evaluate structure–activity relationships using close analogs.

• Compliance note:

  • For research use only. No medical, diagnostic, or therapeutic uses are implied. Any in vivo relevance is beyond the scope of the current product data and should not be inferred without comprehensive characterization.

Buffer Applications

CRA-2059 TFA is a small-molecule library compound and is not intended to function as a buffering agent.

• Item-specific buffer roles: Not specified for this item; refer to CoA/Spec Sheet.

• Practical note (general):

  • When formulating assay buffers that will receive compound stocks, ensure the buffer capacity (e.g., 25–50 mM HEPES, phosphate, or acetate, depending on pH) is sufficient to neutralize any residual acidity introduced by TFA salts or organic acids from stock solutions. Maintain consistent co-solvent levels (e.g., DMSO 0.1–1%) across controls and treatments.

• Recommendation:

  • Focus on the Solvent Selection and Reaction & Applications sections for guidance on preparing and diluting CRA-2059 TFA solutions into your assay buffers.

Green Alternatives

While CRA-2059 TFA is a compound (not a solvent or reagent typically replaced on green grounds), you may be able to reduce environmental impact through choice of solvents, workup, and analytical methods.

• Greener solvent strategies (general):

  • Prefer water, ethanol, isopropanol, or CPME/2-MeTHF where compatible over chlorinated solvents or high-toxicity dipolar aprotics.
  • For stock solutions, consider aqueous buffer with minimal DMSO if solubility permits; otherwise, use the lowest DMSO percentage compatible with assay performance.

• LC method considerations:

  • Replace TFA-containing mobile phases with formic/acetic acid or ammonium salts when MS sensitivity is required, as TFA can suppress ionization. If TFA is essential for chromatographic resolution, reduce its concentration and/or add post-column propionic acid or a sheath flow of isopropanol to mitigate suppression.

• Salt form considerations (general):

  • If TFA counterion poses waste handling concerns in your facility, perform a salt metathesis to acetate or chloride where scientifically justified and permitted by your workflow, documenting any impacts on stability and solubility.

• Comparison snapshot (general, not item-specific):

  • TFA-heavy LC methods: strong peak shape control but MS suppression; more acidic waste.
  • Formate/acetate eluents: greener, MS-friendly; may require optimization of gradients, temperature, and stationary phase to match resolution.

• Item-specific note:

  • No green alternative data are specified for CRA-2059 TFA; tailor choices to your assays and EHS policies.

Pharmaceutical Uses

No pharmacopeial status or excipient roles are provided for CRA-2059 TFA. This material is supplied for laboratory research only.

• Item-specific regulatory/excipient information: Not specified for this item; refer to CoA/Spec Sheet.

• General context (non-item-specific):

  • Trifluoroacetate salts are sometimes used during discovery and pre-formulation studies to improve salt screening throughput; however, alternative salt forms are often preferred later due to regulatory and analytical considerations.
  • If formulation studies are conducted for research, evaluate counterion impact on stability, hygroscopicity, and pH-dependent solubility, and consider converting to pharmaceutically common counterions (e.g., HCl, sulfate) for comparative data.

• Compliance note:

  • For research use only. Not for use in humans or animals, and not intended for clinical, diagnostic, or therapeutic applications.

Physical Properties

Item-specific physicochemical data for CRA-2059 TFA are not provided in the listing.

• Item-specific values:

  • Appearance: Not specified for this item; refer to CoA/Spec Sheet.
  • Molecular Weight: Not specified for this item; refer to CoA/Spec Sheet.
  • Melting point (MP): Not specified for this item; refer to CoA/Spec Sheet.
  • Boiling point (BP): Not applicable for most ionic salts; specific data not specified for this item.
  • Density: Not specified for this item; refer to CoA/Spec Sheet.
  • Refractive index: Not applicable to solids; not specified for this item.
  • Solubility: Not specified for this item; refer to CoA/Spec Sheet.
  • logP/logD, pKa: Not specified for this item; refer to CoA/Spec Sheet.

• General literature guidance (not item-specific):

  • Many small-molecule TFA salts are crystalline solids with improved shelf handling versus the corresponding free base.
  • Solubility profiles vary widely with scaffold. TFA salts of amines often show enhanced solubility in polar protic solvents (e.g., methanol, ethanol, water) and strong dipolar aprotics (e.g., DMSO, DMF). However, hydrophobic scaffolds can limit aqueous solubility despite salt formation.
  • The TFA counterion is non-nucleophilic and weakly coordinating; it rarely participates directly in reactions but can influence crystallinity and hygroscopicity.

• Practical notes (general):

  • For high-concentration stocks in screening, DMSO is commonly used due to broad solubilizing power; final assay dilutions are typically prepared in aqueous buffers with co-solvent. Confirm compatibility and precipitation risk case-by-case.
  • If precise physicochemical constants are needed (e.g., for modeling, LC method development), request the CoA/Spec Sheet for CRA-2059 TFA.

Quality & Grades

• Grade/Purity: Moligand™ (as provided for CRA-2059 TFA)

• What Moligand™ implies (general program description):

  • Moligand™ denotes small-molecule ligands supplied for discovery research, screening, and chemical biology workflows. Compounds are typically curated for structural diversity and suitability for in vitro assay development.
  • Emphasis is placed on identity verification and suitability for library workflows. Documentation may include structure files, purity data, and LC/MS traces where disclosure is permitted for the library member.

• Item-specific quality details:

  • Purity specification, stabilizers, inhibitor residues, water/peroxide/metal limits, and UV cutoffs: Not specified for this item; refer to CoA/Spec Sheet.
  • Appearance and assay/LC data: Not specified for this item; refer to CoA/Spec Sheet.

• Practical implications:

  • Library-grade materials are often QC’d by LC/MS and/or NMR; acceptance criteria and reporting formats vary by program. Verify that the provided data package meets your internal screening thresholds (e.g., >90–95% by LC, single major peak criteria, adduct profile).
  • TFA salt form can improve solid-state stability and weighability. If the free base is preferred for your chemistry, consider in situ basification or salt exchange; request alternate salt forms if available.

• Documentation:

  • For CRA-2059 TFA, consult the CoA/Spec Sheet for exact purity, analytical methods, and any lot-specific attributes. Contact technical support for additional QC documents compatible with your registration or ELN systems.

Reaction & Applications

This product is categorized as a small-molecule library member (Moligand™), intended for discovery and in vitro research use. No target- or reaction-specific claims are provided for CRA-2059 TFA; the following are general applications of TFA-salt small molecules.

• Discovery workflows (general):

  • Assay development and primary/secondary screening in biochemical or biophysical formats (e.g., enzyme assays, thermal shift, SPR, MST) where small molecules are tested for binding or modulation. Ensure assay compatibility with the TFA counterion and co-solvents.
  • Structure–activity relationship (SAR) exploration when used alongside close analogs in the library.

• Chemical applications (general):

  • If CRA-2059 contains a basic center (typical for TFA salts), it can be converted to the free base for synthetic transformations (e.g., coupling, alkylation) via neutralization (e.g., NaHCO3, Na2CO3) and extraction.
  • Salt exchange to alternative counterions (e.g., HCl, mesylate, besylate) for specific crystallization, stability, or processing needs.

• Practical tips:

  • For screening, prepare fresh DMSO stocks and minimize freeze–thaw. Validate concentration by UV or quantitative NMR if needed.
  • Assess potential assay interference due to acidity from residual TFA; buffering capacity and dilution usually mitigate this.
  • For LC/MS analytics, ammonium formate/acetate mobile phases often give clean ionization; be cautious with high TFA in LC eluents due to ion suppression in ESI.

• Item-specific note:

  • No particular reactions, targets, or application notes are specified for CRA-2059 TFA; consult the CoA/Spec Sheet for any lot-specific guidance.

Reaction Conditions

No reaction conditions specific to CRA-2059 TFA are provided. The following general protocols pertain to handling and transforming small-molecule TFA salts.

• Free-base generation (general):

  • Solvent: Water/EtOAc (or MTBE) biphasic system.
  • Conditions: Add saturated NaHCO3 or 1 M Na2CO3 in portions at 0–25°C with stirring; monitor pH ~8–10. Separate organic layer, wash brine, dry, and concentrate. Typical workups are complete within 0.5–2 h, depending on phase behavior.

• Salt exchange (metathesis) (general):

  • Dissolve the TFA salt in MeOH/EtOH; add stoichiometric HCl in alcohol or another acid of choice. Stir at ambient temperature 0.5–2 h, then concentrate and triturate with ether or MTBE to isolate the new salt.

• Assay stock preparation (general):

  • Solvent: DMSO or MeOH as primary solvent; filter through 0.2 μm PTFE if needed.
  • Concentrations: Determine empirically (commonly 10–50 mM for screening). Confirm solubility and absence of precipitation upon dilution into buffer.

• LC/MS analytics (general):

  • Mobile phases: MS-friendly (0.1% formic acid or 5–10 mM ammonium formate/acetate). Avoid or minimize TFA due to ion suppression unless necessary for chromatographic performance.

• Yields/kinetics:

  • No yields or kinetics are available for CRA-2059 TFA; any synthetic operations should be optimized based on the verified scaffold and functional groups.

• Item-specific note:

  • Consult the CoA/Spec Sheet for any lot-specific handling instructions or known incompatibilities.

Safety & Handling

Safety details specific to CRA-2059 TFA are not provided in the listing. Always consult the product SDS for authoritative guidance.

• Item-specific hazard information:

  • 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 (non-item-specific):

  • Handle small-molecule salts in a chemical fume hood, avoiding dust, aerosols, and skin/eye contact.
  • Recommended PPE: lab coat, safety glasses, and appropriate chemical-resistant gloves (e.g., nitrile). Change gloves regularly when handling DMSO stocks due to skin-permeation concerns.
  • Storage incompatibilities (general): keep separate from strong oxidizers and strong bases/acids unless the form is intended for neutralization. Avoid moisture if the compound is hygroscopic.

• First-aid overview (general):

  • Inhalation: move to fresh air; seek medical attention if symptoms persist.
  • Skin/eye contact: rinse with water for 15 minutes; remove contaminated clothing.
  • Ingestion: rinse mouth; do not induce vomiting; seek medical care.

• Special considerations for TFA salts (general):

  • Although trifluoroacetate is commonly used as a counterion, it can be corrosive/irritant in free acid form (TFA). Avoid generating acidic vapors or mists.
  • Avoid heating to decomposition; unknown scaffolds can release irritating/toxic fumes.

• Research use only: For research use only. Not for human or veterinary use.

Solvent Selection

Item-specific solubility data are not provided for CRA-2059 TFA. The following guidance reflects common behavior of small-molecule TFA salts and should be verified experimentally.

• General solvent compatibility (literature/general):

  • DMSO: frequently the primary choice for preparing concentrated screening stocks (e.g., 10–50 mM), given broad solubilizing power across diverse scaffolds.
  • Water and aqueous buffers: many amine TFA salts exhibit improved aqueous solubility relative to their free bases; however, hydrophobic scaffolds may still require co-solvent (e.g., 1–5% DMSO or ethanol) to avoid precipitation.
  • Alcohols (MeOH, EtOH, i-PrOH): effective for many TFA salts; useful for intermediate dilutions.
  • DMF/Acetonitrile: alternatives for LC/MS or when DMSO is undesirable.

• Polarity/miscibility profile (general):

  • TFA salts are ionic; polarity is dominated by the cationic scaffold. Expect good miscibility with polar aprotic and protic solvents; limited solubility in nonpolar solvents (hexanes, toluene) unless dual-solvent systems are employed.

• Practical selection tips:

  • Begin with small-scale solubility screens (e.g., DMSO, water, MeOH) at target concentrations. Visual inspection plus analytical confirmation (HPLC/UPLC) is recommended.
  • Filter sterilization for biochemical assays should use low-binding PTFE or PVDF; avoid nylon if acid-sensitive components are present.
  • If salt form interferes with a reaction, pre-neutralize and extract into an organic phase, or convert to a different counterion by ion-exchange/metathesis.

• Item-specific note:

  • For CRA-2059 TFA, exact solvent recommendations and maximum workable concentrations are not specified; refer to CoA/Spec Sheet or run a micro-solubility panel.

Storage & Reconstitution

For CRA-2059 TFA, item-specific storage and shipping conditions are provided. Reconstitution guidance below is general to small-molecule library members.

• Item-specific storage and shipping:

  • Storage Conditions: Desiccated, Store at −80°C (as provided).
  • Shipped In: Dry ice packs + Cold packs (as provided). Minimize time at ambient temperature upon receipt.
  • Appearance: Not specified for this item; refer to CoA/Spec Sheet.

• General reconstitution guidance (not item-specific):

  • Allow the sealed container to equilibrate to room temperature inside a desiccator before opening to avoid moisture uptake.
  • Prepare concentrated stock in anhydrous DMSO (commonly 10–50 mM for screening) or another suitable solvent validated by a micro-solubility test. Record solvent lot and water content if critical.
  • If aqueous stocks are needed, evaluate pH dependence and potential precipitation on dilution. Filter through 0.2 μm PTFE/PVDF if required by assay.

• Aliquoting and stability (general):

  • Prepare single-use aliquots in low-binding tubes or 96/384-well plates. Store aliquots at −80°C in desiccated secondary containment. Avoid repeated freeze–thaw; track cycles if unavoidable.
  • Protect from light if the scaffold is photosensitive (unknown for this item). Periodically confirm integrity by LC/MS.

• Documentation note:

  • Exact reconstitution solvent, concentration limits, and shelf-life at various temperatures are not specified for CRA-2059 TFA; refer to CoA/Spec Sheet or assess empirically under your lab’s SOPs.

Structure & Identity

Brief overview: CRA-2059 TFA is listed as a small-molecule library member in trifluoroacetate (TFA) form, supplied under the Moligand™ grade for research use.

• Item-specific identifiers:

  • SKU: C1498840
  • Product Name: CRA-2059 TFA
  • CAS: Not specified for this item; refer to CoA/Spec Sheet.
  • PubChem CID: 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.
  • Molecular Formula: Not specified for this item; refer to CoA/Spec Sheet.
  • Molecular Weight: Not specified for this item; refer to CoA/Spec Sheet.

• Structural features (general guidance):

  • The “TFA” suffix typically denotes a trifluoroacetate salt, most commonly of a basic nitrogen-containing molecule (e.g., amine or amidine). This salt form improves handling, stability, and weighing for screening compounds.
  • Without a provided structure, ring systems, stereochemistry, and specific functional groups for CRA-2059 are unknown for this catalog entry.

• Interpreting the 2D structure (general):

  • For TFA salts of amines, the 2D depiction usually shows a protonated cation (R–NH3+ or analogous) paired with CF3CO2−. Exact atom connectivity and stereocenters depend entirely on the parent scaffold and are not provided here.

• Documentation note:

  • For definitive identity (structure file/SDF, formula, exact mass), consult the item’s CoA/Spec Sheet or request structural disclosure where available for Moligand™ library members.

Synthetic Utility

Without a disclosed structure, synthetic use cases for CRA-2059 TFA cannot be specified. The following guidance reflects typical behavior of small-molecule amine TFA salts in synthesis.

• Access to the free base (general):

  • Neutralization: Dissolve the TFA salt in a biphasic mixture (e.g., water/ethyl acetate), basify with saturated NaHCO3 or Na2CO3 at 0–25°C, and extract the liberated free base into the organic phase. Dry (Na2SO4) and concentrate under reduced pressure. Verify by NMR/LC/MS.
  • Ion exchange: Convert to alternative salts (e.g., HCl) via treatment with the corresponding acid in alcoholic solvents, isolating by crystallization.

• Downstream transformations (scaffold-dependent):

  • If the free base contains nucleophilic nitrogen, common reactions include amide coupling (e.g., HATU/EDC systems), urea/thiourea formation, sulfonylation, alkylation, reductive amination, or cross-coupling when bearing aryl halides or boronates.
  • Protecting-group strategies may be needed if multiple nucleophiles are present; consider Boc/CBz/Fmoc as appropriate.

• Analytical control:

  • Track salt content and residual TFA by 19F NMR or LC/MS (look for m/z shifts due to adducts). Karl Fischer for water and TGA for residual solvents may be warranted for scale-up.

• Item-specific note:

  • No structural or functional-group information is provided for CRA-2059 TFA; tailor synthetic plans after confirming identity and functional handles from the CoA/Spec Sheet.

Target Specificity

Target information (e.g., protein, enzyme, receptor) for CRA-2059 TFA is not provided in the product data.

• Item-specific target details: Not specified for this item; refer to CoA/Spec Sheet or internal screening data.

• General note:

  • As a Moligand™ library compound, CRA-2059 TFA is supplied without assigned target specificity. Any binding or modulation data must be generated experimentally and validated across orthogonal assay formats before drawing conclusions.

Frequently Asked Questions

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at ?80 °C, desiccated. Keep the container tightly closed with desiccant — the material is moisture-sensitive.

How is this product shipped?

This product ships frozen with dry ice and cold packs. Unpack on arrival and transfer it to the storage condition stated above; handle dry ice with insulated gloves in a ventilated area.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.