o-3M3FBS - Moligand™, 10 mM in DMSO , CAS No.313981-55-4

CAS: 313981-55-4 Cat. No.: O1494160 Fórmula: C₁₆H₁₆F₃NO₂S Peso molecular: 343.36

GRADE & PURITY Moligand™, 10 mM in DMSO

Storage

Protected from light,Store at -80°C

Shipped In

Dry ice packs + Cold packs

Descripción general

o-3M3FBS is the negative control of m-3M3FBS. o-3M3FBS inhibits inward and outward currents via mechanisms independent of PLC acting in an antagonistic manner. In contrast, o-3M3FBS also causes an increase ini in an agonistic manner.

Specifications

Especificaciones y pureza

Moligand™, 10 mM in DMSO

Condiciones de almacenamiento de almacenamiento

Protected from light,Store at -80°C

Enviado en

Dry ice packs + Cold packs

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

Grado

Moligand™

Nombres e identificadores

• Isómeros SMILES: CC1=CC(=C(C(=C1)C)S(=O)(=O)NC2=CC=CC=C2C(F)(F)F)C
• Peso molecular: 343.36
• Reaxy-Rn: 9933447
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9933447&ln=

Application Protocols

No vendor-validated application protocols are provided for this specific item. The following are general, non-binding guidelines for handling small-molecule screening compounds.

Example workflow for preparing assay-ready plates:

• Stock preparation: Weigh compound quickly in low light. Prepare a 10 mM stock in anhydrous DMSO. Vortex and sonicate briefly. If insoluble, reduce to 5 mM or warm to 30–40 °C for 5–10 min.
• Aliquoting: Dispense single-use aliquots (e.g., 10–50 µL) into amber 0.5 mL tubes or 384-well source plates. Flash-freeze on dry ice and store at −80 °C.
• Dilution: For biochemical assays, perform serial 1:3 dilutions in DMSO, then back-dilute into assay buffer to a final DMSO content ≤0.1–0.5% v/v. Mix gently and inspect for precipitation.
• Controls: Include vehicle-only wells and, if available, a positive control ligand for benchmarking.
• Integrity check: After the run, analyze a recovered aliquot by LC–MS to confirm the parent mass and assess degradation.

Notes:

• Use low-binding tips/plates to minimize adsorption losses, particularly for lipophilic compounds.
• For light-sensitive materials, keep samples under amber light or foil wrap, and minimize plate exposure during dispensing and reading.

Biological Roles

Item-specific biological roles, pathways, or endogenous functions are not provided and should not be inferred from the product name alone.

General context for small-molecule screening ligands:

• Screening compounds are typically exogenous chemicals without inherent biological roles in standard metabolism. Their utility is to probe protein function, validate targets, or explore structure–activity relationships (SAR) under controlled research conditions.
• Any observed bioactivity is context-dependent (cell type, assay format, target expression, vehicle percentage) and should be independently validated with orthogonal methods (e.g., thermal shift vs. enzymatic readout, cellular vs. biochemical assays).
• Where mechanisms are suspected, follow-up studies such as target deconvolution (chemoproteomics, CETSA, genetic knockdown/knockout complementation) are recommended to establish on-target effects.

Caution:

• Do not ascribe physiological, nutritional, or therapeutic roles to this material. No clinical or diagnostic use is intended or implied (research use only).
• If literature associated with CAS 313981-55-4 suggests specific targets, ensure that supplier lot identity and purity match the reference before extrapolating results; minor stereochemical or salt-form differences can alter activity substantially.

Buffer Applications

This product is a research screening small molecule and is not a buffering agent. No canonical buffer system or pKa-defined buffering range is applicable.

Practical note:

• When formulating assay buffers that will contain this compound, select a buffer system compatible with your biological target (e.g., HEPES, PBS, Tris) and confirm that the final organic co-solvent percentage (e.g., DMSO ≤0.1–0.5% v/v) does not affect pH or assay readout.
• Filter or centrifuge after spiking compound stocks into buffer to remove any precipitate before use.

Green Alternatives

While the compound itself is fixed, greener choices pertain to solvent and workflow selection for dissolution, assay, and analysis.

Comparison of common solvent choices (general guidance):

• DMSO (standard):
  • Pros: Broad solvency, miscible with water, widely assay-compatible.
  • Cons: Petrochemical origin; disposal load; possible biological perturbation at >0.5–1% v/v.
• Cyrene (dihydrolevoglucosenone; greener alternative):
  • Pros: Bio-based, good solvency for many aromatics/heterocycles.
  • Cons: Higher viscosity; limited biological assay precedent; miscibility constraints with water; requires method development.
• 2-MeTHF or CPME (for organic-phase work-up or synthetic steps, if any):
  • Pros: Better EHS profiles than THF/Et2O; lower peroxide hazard (CPME) and higher hydrophobicity.
  • Cons: Limited use in aqueous screening; not miscible with water.
• Ethanol (bio-derived):
  • Pros: Renewable sourcing available; lower toxicity profile; often acceptable up to ~1% v/v in assays.
  • Cons: Narrower solvency scope; precipitation risk upon aqueous dilution.

Best practices to reduce environmental footprint:

• Minimize stock concentrations to what is necessary for throughput; reduce DMSO volume and plate dead space.
• Use sealed, low-evaporation plates to curb solvent loss and VOC emissions.
• Consolidate waste streams and select aqueous-based analytical methods where feasible (e.g., higher water content in LC mobile phases, buffered MS-friendly systems).

Pharmaceutical Uses

No pharmacopeial status or excipient/formulation role is provided for this item. It is not supplied as a GMP or clinical grade material and is intended strictly for research use only.

General context for discovery compounds:

• Such molecules may be employed in preclinical research for target validation and SAR exploration but are not suitable for human or veterinary administration.
• If formulation studies are conducted for in vivo research models, ensure use of appropriate research-grade vehicles (e.g., Captisol, PEG400/saline, aqueous Tween-80 systems) only after establishing compound solubility and stability. These considerations are target- and protocol-specific and fall outside the scope of this item listing.

Regulatory note:

• No claims are made regarding compliance with USP/EP/JP monographs, residual solvent limits, elemental impurity limits, or bioburden/endotoxin specifications for clinical use.

Physical Properties

Item-specific physicochemical constants are not provided in the Product Data.

• Physical state/appearance: Not specified for this item; refer to CoA/Spec Sheet.
• Melting point: Not specified for this item; refer to CoA/Spec Sheet.
• Boiling point: Not specified for this item; refer to CoA/Spec Sheet.
• Density: Not specified for this item; refer to CoA/Spec Sheet.
• Refractive index: Not applicable/unknown (typically for liquids); not specified for this item.
• Solubility: Not specified for this item; determine experimentally. As a practical starting point for screening compounds, prepare a small DMSO solubility scout (1–50 mM) and, if needed, co-solvent systems (e.g., DMSO:H2O, DMSO:buffer, or DMSO:EtOH:buffer) while monitoring for precipitation.
• logP/logD, pKa: Not specified for this item; refer to CoA/Spec Sheet or compute from structure if available (literature/computational values, not item specifications).

General notes for small-molecule library members (literature/general guidance):

• Many discovery ligands are supplied as solids (amorphous or crystalline) and exhibit higher solubility in polar aprotic solvents (e.g., DMSO, DMF) than in aqueous media.
• Solid-state form (free base vs. salt, solvate) can influence MP and dissolution; confirm with lot-specific documentation.
• Prior to high-throughput use, perform a short-term stability screen in intended assay buffers (e.g., 25 °C, 24–48 h; LC–MS readout) to check for hydrolysis or oxidation.

Quality and Grades

• Grade/Purity designation: Moligand™ (item-specific). This denotes inclusion in a curated small-molecule/ligand collection intended for research screening and molecular recognition studies. It is not a pharmacopeial or clinical grade.

What Moligand typically implies (program-level, general information; not item-specific specifications):

• Emphasis on identity and purity suitable for discovery workflows (e.g., confirmation by LC–MS/HPLC, and/or NMR where applicable). Exact metrics, stabilizers, and UV cutoffs are lot-dependent and not specified here—refer to the CoA/Spec Sheet.
• Packaging optimized for screening use, often in small quantities appropriate for DMSO stock preparation, with attention to light protection and low-temperature storage.

Item-specific notes from Product Data:

• Storage: Protected from light; Store at −80 °C.
• Shipping: Dry ice packs + Cold packs, supporting maintenance of a frozen supply chain to preserve integrity.

Best practices for quality assurance (general):

• Upon receipt, verify lot identity by scanning QR/label and cross-checking CAS (313981-55-4) and, if provided, LC–MS/HPLC traces.
• Record first thaw date and track cumulative freeze–thaw cycles.
• If your application is LC–MS–sensitive, perform a quick check for non-volatile residues by evaporating a small aliquot and assessing residue and UV background.
• For SAR or screening comparability, maintain consistent solvent grade (e.g., anhydrous DMSO) and standardize stock concentrations across plates/batches.

Reaction and Applications

This product is positioned as a Moligand small-molecule for research screening, not as a synthetic reagent. Accordingly, applications are focused on discovery biology/biophysics rather than preparative chemistry.

Representative research applications (general guidance):

• Biochemical/biophysical screening: Use in enzyme or receptor-based assays, thermal shift (DSF), differential scanning fluorimetry, and biolayer interferometry/SPR to probe target engagement.
• Affinity selection and chemoproteomics: In competitive binding formats, use as a test ligand to displace reference probes or assess binding-site preferences (assay setup target-dependent).
• Cellular assays: After confirming solubility and cytotoxicity of vehicle, evaluate phenotypic responses; maintain DMSO ≤0.1–0.5% v/v where possible.
• Analytical reference: Serve as a reference standard for LC–MS method development (retention mapping, ionization behavior) once structure and ionization mode are known from CoA.

Practical tips:

• Verify compound integrity by LC–MS before and after assay runs to monitor degradation or adsorption losses.
• For light-sensitive compounds (item data indicates protect from light), use amber vials/plates and minimize exposure during liquid handling.
• Implement control wells for vehicle and known binders to contextualize activity; include serial dilutions (e.g., 11-point, 1:3) to derive concentration–response curves if activity is observed.

Note: No named-reaction or catalyst applications are provided or expected for this screening compound.

Reaction Conditions

Not applicable for this item as listed. No synthetic or catalytic reaction conditions are specified, and the product is not positioned as a reagent.

If users elect to explore chemistry with this compound (outside the scope of the listing), reaction conditions must be established empirically based on its confirmed structure and functional groups. Start with micro-scale trials and monitor by LC–MS/UPLC to define stability windows and potential degradation pathways.

Safety and Handling

Safety details specific to this item are not provided; consult the SDS for authoritative information.

• GHS classification, signal word, hazard statements, and pictograms: Not specified for this item; refer to SDS.
• Primary hazards (general for discovery small molecules): May cause skin/eye irritation; avoid inhalation/ingestion. Unknown acute and chronic toxicity profiles—handle as a chemical of unknown hazard.
• Personal protective equipment (PPE): Use lab coat, safety glasses or face shield, and appropriate chemically resistant gloves (e.g., nitrile). Work in a certified chemical fume hood to minimize exposure.
• Handling: Minimize exposure to light as indicated. Open vials only after contents equilibrate to ambient temperature to prevent condensation. Avoid repeated freeze–thaw cycles by aliquoting.
• Storage incompatibilities: Keep away from strong oxidizers and acids/bases unless compatibility is known. Prevent moisture ingress; hygroscopicity is unknown.
• First aid (overview; defer to SDS):
  • Inhalation: Move to fresh air; seek medical attention if symptoms occur.
  • Skin contact: Remove contaminated clothing; wash with soap and water.
  • Eye contact: Rinse cautiously with water for several minutes; remove contact lenses if present and easy to do; seek medical advice if irritation persists.
  • Ingestion: Rinse mouth; do not induce vomiting; seek medical attention.
• Waste disposal: Dispose according to institutional and local regulations for organic chemical waste; segregate halogenated vs. non-halogenated solvents used in dissolution.
• Transport: Shipped on dry ice + cold packs per item data; maintain cold chain and protect from light.

Solvent Selection

Because structure-specific solubility is not provided, choose solvents following standard practices for small-molecule screening compounds and confirm experimentally.

• Primary stock solvent (general recommendation):
  • DMSO (anhydrous, ≥99.9%) is the default for preparing 10–50 mM stocks due to broad solvency and assay compatibility at ≤1% v/v in most biochemical assays.
• Alternative solvents/co-solvents (as needed):
  • DMF or NMP for poorly soluble, highly lipophilic analytes (ensure assay compatibility and cytotoxicity limits).
  • Ethanol (absolute) or isopropanol for moderately lipophilic compounds; typically used as minor co-solvents before aqueous dilution.
  • Aqueous buffers with small percentages of DMSO, EtOH, or surfactants (e.g., 0.01–0.05% Tween-20) to aid dissolution, as assay-appropriate.
• Miscibility profile (general):
  • DMSO is miscible with water and common organics (MeOH, EtOH, acetone, acetonitrile). Precipitation may occur upon high-fold aqueous dilution if intrinsic solubility is limited.
• Practical guidance:
  • Conduct a solubility scout: attempt 10 mM in DMSO; if undissolved, sonicate gently, warm to 30–40 °C briefly, or step down concentration.
  • Filter 0.2 µm PTFE if particulates persist and the compound is not adsorptive; otherwise centrifuge before plating.
  • Record final assay vehicle percentage (e.g., 0.1–0.5% DMSO v/v) to maintain consistency across controls.
• When to choose alternatives:
  • For mass spectrometry workflows, acetonitrile:water with 0.1% formic acid may be preferred after initial DMSO dissolution to reduce ion suppression.

Storage and Reconstitution

Item-specific conditions (from Product Data):

• Storage: Store at −80 °C. Protect from light.
• Shipping: Dry ice packs + Cold packs to maintain a low-temperature and light-protected supply chain.

General best practices for small-molecule screening compounds:

• Upon receipt: Keep sealed and frozen. Allow vials to equilibrate to room temperature in a desiccator before opening to prevent moisture condensation.
• Reconstitution: Prepare concentrated stocks in anhydrous DMSO (typical 5–50 mM). If water or buffer is required, first dissolve completely in DMSO, then dilute slowly into the aqueous phase with mixing to avoid precipitation. Record the final vehicle percentage used in assays.
• Aliquoting: Create single-use aliquots in amber vials or plates to avoid repeated freeze–thaw cycles. Label with concentration, date, and lot.
• Stability: Item-specific stability, water content, and impurity limits are not specified for this item; refer to CoA/Spec Sheet. If stability is unknown, limit bench-time and store working stocks at −20 to −80 °C.
• Light protection: Use amber containers or foil wrap during handling and storage.
• Freeze–thaw: Minimize cycles; thaw on ice or at room temperature, mix gently, and promptly refreeze unused aliquots.

Research Use Note: For research use only.

Structure and Identity

Brief overview: o-3M3FBS is listed as a Moligand small-molecule screening compound. Detailed structural identifiers are not provided in this item listing.

• CAS: 313981-55-4 (item-specific)
• PubChem CID: 770820 (item-specific)
• 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.
• Synonyms/Tradenames: o-3M3FBS; Moligand small-molecule (program designation)

Structural features (descriptive):

• Item-specific ring systems, functional groups, and stereochemistry are not disclosed in the provided data. Consult the CoA/SDS or structural data file supplied with your shipment for definitive identity attributes (e.g., 1H/13C NMR, LC–MS, HRMS, HPLC purity, and any stereochemical assignments).

Notes on identity confirmation (general guidance):

• For screening compounds, orthogonal confirmation using LC–MS (single major ion), analytical HPLC (single main peak), and 1H NMR (expected proton count/integration) is recommended prior to assay integration.
• If chirality is present (not specified here), verify enantiomeric/diastereomeric composition by chiral HPLC or comparison to reference spectra.
• Use the CAS and CID above to retrieve literature or database structure if needed; ensure matching supplier lot information before use.

Synthetic Utility

This product is supplied as a Moligand small-molecule for screening and is not positioned as a general-purpose synthetic reagent or building block in this catalog entry.

• Item-specific functional groups and reactivity are not disclosed; therefore, no guidance on named reactions, protecting-group strategies, or coupling methodologies can be provided for this item.

General guidance if used in chemical synthesis (user-determined):

• Confirm full structural identity (including counterion, solvate state, and stereochemistry) from the CoA before planning transformations.
• Perform a small-scale compatibility test with intended reagents/solvents. Monitor by LC–MS or TLC to assess stability under acidic/basic, oxidative/reductive, or thermal conditions.
• If deploying as a reference standard or impurity marker, establish retention times and fragmentation patterns across analytical methods (HPLC–UV, LC–MS/MS) and maintain a frozen reference aliquot for long-term comparability.

Target Specificity

Target, binding site, or selectivity profiles are not provided for this item.

• No antigen/epitope, species reactivity, or biochemical target data are specified in the Product Data. Any target annotations in external literature for CAS 313981-55-4 should be verified against supplier lot identity before use.

Recommendation:

• If this compound is used as a tool molecule, determine target engagement with orthogonal assays (e.g., enzymatic IC50/Ki, DSF/CETSA, SPR/BLI) and confirm specificity via counterscreens against related targets.