SOBRAC , CAS No.362678-28-2

CAS: 362678-28-2 Cat. No.: S1440488 Formule: C₂₀H₃₈BrNO₃ Poids moléculaire: 420.42

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

SOBRAC is an irreversible inhibitor of acid ceramidase ( Ceramidase ) with a K i of 29.7 nM, and it's also a derivative of the acid ceramidase inhibitor SABRAC.

Spécifications

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Noms et identifiants

Poids moléculaire

420.42

Application Protocols

Validated application protocols are not provided for SOBRAC.

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

• Literature/General guidance for small-molecule testing:

  • Stock preparation: Dissolve in dry DMSO to a convenient concentration (e.g., 10–50 mM as general practice), verify clarity, and sterile-filter if required by the assay. Note: This is general guidance, not a specification for this item.
  • Assay setup: Keep final vehicle ≤0.1–1% v/v; include vehicle controls. Prepare serial dilutions freshly or store aliquots at −20°C to avoid repeated freeze–thaw cycles.
  • Data integrity: Confirm purity in the final assay solvent by LC–UV/MS when feasible; monitor precipitation or adsorption to plastics (use low-binding plastics or glass as needed).
  • Documentation: Record lot number, preparation date, solvent, and storage history with your results.

Biological Roles

Biological functions or target annotations for SOBRAC are not provided. Do not infer activity without supporting data.

• Item-specific: No target, pathway, or mechanism information supplied; refer to CoA/Spec Sheet or primary literature if available for this CAS.

• Literature/General context:

  • In discovery workflows, library compounds are used as tool candidates to probe biochemical pathways or phenotypes. Any observed activity should be confirmed with orthogonal methods (e.g., CETSA/DSF for binding, SPR/ITC for thermodynamics, or genetic validation).
  • Screen for common assay interferences: fluorescence quenching/emission overlap, redox cycling, colloidal aggregation (detergent-sensitive), and metal chelation.
  • Establish basic ADME-like properties experimentally as needed (stability in buffer/serum, permeability, nonspecific binding to plastic/proteins) before drawing mechanistic conclusions.

• Research use only:

  • Per product data, SOBRAC is for research use only. No clinical, diagnostic, or in vivo claims should be made without comprehensive safety and efficacy data.

• Reporting:

  • When publishing, include lot number, solvent composition, final vehicle %, and purity at time of assay to ensure reproducibility.

Buffer Applications

This product is a small-molecule library compound rather than a buffering agent. No buffer system parameters are applicable.

• Item-specific: No buffer capacity or pKa data provided.

• Practical note (general):

  • If SOBRAC is tested in aqueous systems, prepare buffers independently (e.g., PBS, HEPES, Tris) and introduce compound via a concentrated stock in DMSO/EtOH with careful control of final vehicle percentage. Adjust pH after compound addition only if chemically justified and validated.

Green Alternatives

Without structural information for SOBRAC, compound-specific green chemistry substitutions cannot be prescribed. However, solvent and process choices around handling and use can be optimized.

• Item-specific: No green profile is provided; refer to CoA/Spec Sheet.

• Literature/General greener practices for small-molecule work:

  • Prefer water/buffer with minimal co-solvent when assay-tolerable. Use the lowest effective DMSO concentration; avoid DMF/NMP unless necessary.
  • For organic operations, consider EtOAc, 2-MeTHF, MeTHF:water biphasic systems, or ethanol instead of chlorinated solvents when compatible.
  • Use amber vials and low-temperature storage to extend stability, reducing remakes and waste.
  • Scale minimization: Perform microscale solubility and stability screens to limit solvent volumes.

• Trade-offs (general):

  • Greener solvents may have lower solvating power for very lipophilic compounds; small fractions of DMSO or ethanol can bridge performance while maintaining a greener profile.
  • PEG400/cyclodextrins can enhance solubility but may complicate bioassays and analytics.

• Documentation:

  • Record solvent compositions and disposal categories to facilitate accurate waste segregation and reduce environmental impact.

Pharmaceutical Uses

No pharmaceutical excipient or manufacturing roles are provided for SOBRAC, and no clinical applications are claimed.

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

• Literature/General context:

  • Library compounds are typically used in early discovery research. Any progression toward formulation or development would require full CMC characterization (polymorph, salt form, stability, impurity profile) and is outside the scope of this product’s research-use-only status.

• Compliance note:

  • This product is not indicated as USP/Ph.Eur. grade. It is supplied for research use only, not for diagnostic, therapeutic, or human/animal consumption.

Physical Properties

Key physicochemical properties are not provided in the product data for SOBRAC. Use the lot-specific CoA/Spec Sheet for definitive information.

• Item-specific (from Product Data):

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

• Typical properties to consult on the CoA (not provided here):

  • Melting point (solid) or boiling point (liquid)
  • Density (if liquid)
  • Solubility profile (DMSO, DMF, ethanol, aqueous buffer)
  • pKa values (if ionizable), logP/logD, refractive index (liquid)
  • Water content and residual solvents

• Literature/General guidance for small-molecule library items:

  • Many screening compounds are supplied as solids with variable crystallinity; melting points can be broad. Hygroscopic or deliquescent behavior may occur depending on functional groups.
  • DMSO is the default solvent for stock solutions due to broad solvating power; ethanol, MeOH, or DMF are common alternatives. Aqueous solubility often improves for ionizable compounds near pH values one unit away from pKa.
  • Light or air sensitivity is chemotype-dependent; if the vial or label indicates light sensitivity, store in amber containers and minimize exposure.

• Measurement tips:

  • If properties are unknown, perform a small-scale solubility screen (DMSO → DMSO:H2O mixtures → alcohols) and determine purity by LC–UV/MS prior to use. Avoid assuming solubility based on name alone.

Quality and Grades

Quality attributes specific to SOBRAC are not listed in the product data. Consult the CoA/Spec Sheet for grade, purity, and analytical results.

• Item-specific (from Product Data):

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

• How to interpret common grades (general context):

  • Screening or library grade: Typically intended for in vitro screening; often accompanied by LC–MS/LC–UV purity values. Low levels of residual solvents/salts may be acceptable for discovery use.
  • Analytical/AR grade: Meets general analytical reagent specs; not necessarily low-UV or LC-ready without filtration.
  • HPLC grade solvents/reagents: Optimized for chromatography with low UV background; not directly applicable unless SOBRAC is supplied in solution.

• Typical quality documentation (general):

  • LC–MS purity (% area), LC method details (column, gradient, detection wavelength), exact mass or HRMS, 1H NMR for structure confirmation, water content (Karl Fischer), residual solvents (GC), and salt or hydrate content.

• Practical guidance:

  • Verify lot-specific purity and identity before critical assays. If potency-sensitive, consider re-purifying by preparative HPLC and confirming purity in the exact assay solvent system.
  • Record salt form and counter-ions; potency should be reported as free-base/free-acid equivalents where applicable.

Reaction and Applications

No synthetic reaction applications are specified for SOBRAC, and structure is not provided. Accordingly, detailed reactivity guidance cannot be given.

• Item-specific: Manufacturer application notes are not provided for this item; refer to CoA/Spec Sheet.

• Literature/General context for library compounds:

  • Primary use: Screening/tool compound applications in biochemical, biophysical, or cell-based assays to probe targets and pathways.
  • Follow-up studies: Hit validation, orthogonal assay confirmation, preliminary SAR with close analogs, and assessment of aggregation or redox interference.
  • Counter-screens: Evaluate off-target liabilities (e.g., frequent hitters, PAINS filters) and assay interference (fluorescence/absorbance overlap, redox activity).

• Practical tips:

  • Establish purity and identity prior to screening (LC–MS, LC–UV). Re-test purity in the final assay solvent when feasible.
  • Determine compound stability in DMSO and assay buffer over the assay duration; watch for precipitation upon dilution.
  • Include vehicle controls and, where possible, positive and negative control ligands unrelated to the test compound.

• Named reactions and reagent roles:

  • Not applicable without structural information. If SOBRAC is to be used synthetically, consult the structural CoA and standard literature for the relevant functional groups.

Reaction Conditions

No reaction conditions are provided because SOBRAC’s structure is unspecified.

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

• Literature/General guidance:

  • If using as a substrate or intermediate, select conditions based on functional groups (e.g., Suzuki–Miyaura for aryl boron/halide partners, amide couplings via HATU/EDC, reductive amination for carbonyls and amines). Solvent and temperature should be chosen accordingly (e.g., dioxane/H2O, MeCN, toluene, or DMF; 20–100°C).
  • Pilot reactions on milligram scale with LC–MS monitoring are recommended to assess conversion and detect degradation pathways before scale-up.

• Data recording:

  • Document equivalents, temperature profile, atmosphere (air/inert), and workup details to enable reproducibility, particularly if reactivity is not established.

Safety and Handling

Safety details specific to SOBRAC are not included in the provided data. Always prioritize the SDS for authoritative guidance and treat unknown small molecules conservatively.

• Item-specific (from Product Data):

  • GHS Classification: Not specified for this item; refer to SDS.
  • Signal word, hazard statements, pictograms: Not specified for this item; refer to SDS.
  • Storage conditions: Store at −20°C.
  • Shipping: Ice chest + ice pads.

• General laboratory precautions (literature/general):

  • Handle in a chemical fume hood with appropriate PPE: lab coat, safety glasses, and nitrile gloves. Upgrade to double-gloving if using strong solvents or if dermal absorption is a concern.
  • Avoid inhalation, ingestion, and skin contact. Prevent aerosolization and dust formation when weighing solids.
  • Incompatibilities depend on structure; as a precaution, keep away from strong oxidizers/reducers and acids/bases until the functional groups are known.
  • First aid overview: rinse skin/eyes with water for at least 15 minutes upon exposure; move to fresh air after inhalation; seek medical attention as per SDS.

• Waste and spill response:

  • Collect organic waste in appropriate halogenated/non-halogenated containers based on the diluent used (DMSO/DMF/EtOH). Absorb small spills with inert material; dispose per institutional and local regulations.

• Special notes:

  • Unknowns may present hidden hazards (sensitization, photoreactivity). Use minimal quantities, keep containers closed, and label secondary containers with CAS and SKU.

Solvent Selection

Because SOBRAC’s structure and ionization state are not specified, select solvents using a tiered solubility screen. Begin with broadly solvating, assay-compatible options.

• Item-specific: No solvent recommendations are provided; refer to CoA/Spec Sheet if available.

• General strategy (literature/general):

  • Primary stock solvent: DMSO (anhydrous) is the default for small-molecule stocks due to wide compatibility with biochemical and cell assays at ≤0.1–1% v/v final.
  • Secondary solvents: DMF, ethanol, methanol, acetonitrile; for highly lipophilic compounds consider PEG400 or cyclodextrin inclusion as appropriate for the assay.
  • Aqueous preparation: If ionizable, adjust pH toward the charged state (≈pKa ±1–2 units) and use co-solvents (e.g., 5–20% DMSO or EtOH) to aid dissolution.
  • Miscibility profile (general): DMSO mixes with water and most polar organics; DMF and MeOH likewise. Confirm assay tolerance for each.

• Practical tips:

  • Perform a micro-scale solubility test: 1–2 mg in 50–100 µL DMSO, sonicate/gently heat (≤40–50°C) if compatible; avoid prolonged heating for unknowns.
  • Filter or centrifuge to remove particulates before preparing dilution series.
  • Document final solvent composition in assays to control for vehicle effects.

• Comparison (general):

  • DMSO vs DMF: DMSO is typically preferred in biology for lower toxicity and volatility; DMF can better dissolve some highly polar/ionic chemotypes but is less assay-friendly.

Storage and Reconstitution

Follow the item-specific storage conditions provided; use general best practices for reconstitution of small-molecule library compounds.

• Item-specific (from Product Data):

  • Storage: Store at −20°C.
  • Shipped: Ice chest + ice pads.

• General best practices (literature/general):

  • Environment: Store tightly sealed in a desiccated, low-humidity environment; protect from light if the label or vial indicates photosensitivity. Allow vials to equilibrate to room temperature before opening to minimize condensation.
  • Reconstitution: Prepare concentrated stocks in anhydrous DMSO unless the CoA specifies otherwise. Start with small volumes (e.g., to 10–50 mM typical for screening) and confirm complete dissolution visually and by LC if critical. Note: These concentrations are general practice, not specifications for this item.
  • Aliquoting: Divide into single-use aliquots to avoid repeated freeze–thaw cycles. Store aliquots at −20°C; avoid frost-free freezers that cycle above 0°C.
  • Handling: Use amber vials for light-sensitive compounds; purge headspace with inert gas if air-sensitive (only if indicated by CoA/SDS).
  • Stability checks: Periodically re-check purity after extended storage or if activity drifts. Track storage time and number of freeze–thaw events.

• Not specified for this item; refer to CoA/Spec Sheet for:

  • Exact solubility, hygroscopicity, salt form, and any special stabilizers or precautions.

Structure and Identity

Concise identity overview for SOBRAC (CAS 362678-28-2). Structural descriptors are not provided in the product data, so consult the CoA/Spec Sheet for definitive identifiers.

• Item-specific (from Product Data):

  • Product Name: SOBRAC
  • CAS: 362678-28-2
  • Category: Small molecules and compound library (catalog context)
  • 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.

• Literature/General context:

  • Without an InChI/SMILES, functional groups, ring systems, and stereochemical features cannot be detailed. Library compounds may encompass diverse chemotypes (heteroaromatics, fused rings, aliphatic scaffolds, halogenated motifs, H-bond donors/acceptors), but the specific features of SOBRAC are not disclosed here.

• Practical identity guidance:

  • Verify identity by comparing the vial label and CAS with the CoA.
  • If you receive structural identifiers (SMILES/InChI) on the CoA, consider confirming by LC–MS (exact mass/fragmentation) and, if needed, 1H/13C NMR against reference spectra.
  • For screening use, record lot number and any salt/hydrate form indicated on the CoA, as salt state can affect apparent potency and solubility.

• 2D structure description:

  • Not specified for this item; refer to CoA/Spec Sheet.

Synthetic Utility

Synthetic utility cannot be described without knowing SOBRAC’s functional groups and scaffold.

• Item-specific: Structure and reactivity not specified; refer to CoA/Spec Sheet for any building-block context.

• Literature/General context:

  • If SOBRAC is intended as a synthetic intermediate, identify the key handles (e.g., aryl halides for cross-coupling, amines/acids for amide coupling, aldehydes/ketones for condensations). Choose protecting groups and conditions that respect any sensitive motifs.
  • For library compounds used only as screening tools, avoid derivatization to maintain data traceability; instead, source analogs with known identity and purity for SAR.

• Quality control suggestions:

  • Before any transformation, confirm identity by NMR and LC–MS, and assess stability under planned reaction conditions on micro-scale.

Target Specificity

Target specificity information (e.g., protein target, enzyme class, receptor subtype) is not provided for SOBRAC.

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

• Literature/General note:

  • For screening hits, establish specificity through counterscreens against related targets, concentration–response profiling, and orthogonal biophysical binding assays. Evaluate selectivity windows and potential assay interferences before mechanistic claims.

Foire aux questions

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 362678-28-2, the molecular formula is C20H38BrNO3, and the molecular weight is 420.42 g/mol.

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.