GRADE & PURITYMoligand™?Moligand™ — Aladdin's line of ligands and bioactive small molecules. Use for receptor, pathway, and binding studies needing defined small-molecule tools.
This compound belongs to the class of organic compounds known as benzo-1,4-dioxanes. These are heterocyclic compounds containing a benzene ring fused to a 1,4-dioxane ring.
External Descriptors
Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
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Application Protocols
No tested applications or protocols are included in the Product Data. The following are general, non-item-specific suggestions for handling small molecules in screening workflows.
Stock solution preparation (general)
Equilibrate vial to room temperature before opening to avoid condensation.
Prepare a 10–50 mg/mL DMSO stock as solubility permits; vortex and, if needed, sonicate briefly. Filter through 0.22 µm PTFE for particulate removal if compatible.
Aliquot into low-bind tubes/plates to minimize adsorption and freeze–thaw cycles.
Plate setup and dosing
Use acoustic or pin-tool transfer from concentrated DMSO stocks; match vehicle across all wells (e.g., 0.1–1% DMSO final).
Verify absence of precipitation upon dilution into assay buffer or media by visual check or nephelometry.
Analytical verification
Confirm identity/purity by LC–MS; record retention time and primary ions for future tracking. Reassess stability after storage.
These are general practices. No item-specific performance parameters or recommended dilutions are provided for RO 116 1148.
Biological Roles
No target annotations, MOA, or pathway roles are provided for RO 116 1148 in the Product Data. The following guidance is general to small-molecule research tools and should not be interpreted as specific to this compound.
Item-specific
Target specificity / MOA: Not specified for this item; refer to CoA/Spec Sheet or peer-reviewed sources linked to the CID if available.
Biological activity data: Not specified for this item.
General considerations for small-molecule probes
Potential roles in biochemical exploration include modulation of enzymes, ion channels, GPCRs, transporters, or protein–protein interactions, pending empirical validation.
Orthogonal assays (biochemical + cell-based) are recommended to confirm on-target effects and exclude assay interference (e.g., PAINS behavior, redox cycling, fluorescence artifacts).
Determine basic ADME-relevant properties (solubility in assay media, stability, permeability) before interpreting biological data.
Assay rigor recommendations
Include vehicle controls and a well-characterized positive control for the pathway of interest.
Verify concentration–response curves across independent lots/aliquots.
Use counter-screens to identify off-target or aggregate-based inhibition (e.g., add non-ionic detergent to test for colloidal aggregation artifacts).
All biological testing should be conducted under research-use-only conditions; no clinical or diagnostic claims are made for this product.
Buffer Applications
This item is a small-molecule test article rather than a buffering agent. No intrinsic buffering capacity or recommended buffer system is provided.
Item-specific
Buffer roles: Not applicable; not a buffer component.
Practical guidance for assay buffer use (general)
Prepare compound stocks in DMSO and dilute into assay buffers such as PBS, HEPES, or Tris only after confirming compatibility and solubility.
Maintain constant final DMSO across wells (e.g., 0.1–1%) to minimize vehicle effects.
If ionizable, adjust buffer pH to favor solubility while preserving assay biology.
For buffer recipes, pH ranges, and ionic strengths, use your lab’s validated SOPs; none are item-specific for RO 116 1148.
Green Alternatives
Because RO 116 1148 is a screening compound rather than a bulk solvent or commodity reagent, “green alternative” discussion centers on solvent and workflow choices during handling and analysis.
Solvent choices (general guidance)
Prefer water-rich media with minimal DMSO (≤0.1–0.5%) if assay-compatible.
When organic solvents are needed, consider ethanol or isopropanol over chlorinated solvents for cleaning or intermediate dissolution (subject to compound solubility/stability).
LC workflows
Favor ACN–water or MeOH–water gradients. Use MS-friendly buffers (e.g., ammonium formate/acetate) to avoid non-volatile salts.
Small-scale dispensing
Reduce solvent waste via acoustic or pin-tool dispensing from concentrated DMSO stocks; adopt plate-mapping to minimize redundant dilutions.
Comparison snapshot (general; not item-specific)
DMSO vs ethanol for stocks: DMSO offers broader solubility; ethanol can be greener but may limit solubility and affect assay biology. Balance feasibility and eco-profile with data quality.
Item-specific
No compound-specific environmental hazard or degradability data are provided: Not specified for this item; refer to SDS.
Implement institutional green-chemistry practices: minimize volumes, recycle solvent where validated, and adopt microscale protocols to lower environmental footprint.
Pharmaceutical Uses
No pharmacopeial monograph, excipient role, or formulation status is provided for this item. This product is supplied strictly for research use only.
Item-specific
Regulatory/compendial status: Not specified for this item; refer to CoA/Spec Sheet.
Intended context: Discovery research, screening, and analytical reference activities in non-clinical settings.
General laboratory formulation contexts (not clinical)
Could serve as an analytical reference standard for method development/qualification once identity and purity are established.
For in vitro studies, prepare DMSO stocks and dilute into media/buffers while controlling vehicle concentration; perform adsorption/solubility checks in relevant plastics and serum conditions.
No therapeutic, diagnostic, or clinical application is claimed or supported for this product.
Physical Properties
Item-specific values are not provided in the Product Data; therefore no definitive specifications can be stated here. Please consult the CoA/Spec Sheet for lot-specific details.
Item-specific (specifications)
Appearance: Not specified for this item; refer to CoA/Spec Sheet.
Molecular Weight: 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: 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.
Literature/computed (general guidance, not item-specific)
For small-molecule screening compounds, initial dissolution is commonly attempted in DMSO (≥10–50 mg/mL), followed by dilution into aqueous buffers with co-solvent (0.1–1% DMSO) to maintain solubility and minimize precipitation.
If poorly soluble, co-solvent systems (DMSO:water, DMF:water) or minimal amounts of solubilizing excipients (e.g., 0.01–0.1% non-ionic surfactant) may be explored in early assay development. These are general practices and not specifications for RO 116 1148.
Notes
Because this item’s physicochemical constants are not listed, verify identity and purity by your in-house methods (e.g., LC–MS, 1H NMR) and establish a working solubility profile under your assay conditions.
Quality and Grades
Item-specific (from Product Data)
Grade/Purity: Moligand™ (Aladdin small-molecule/compound library offering). No additional purity assay or stabilizer information is provided in the Product Data.
What Moligand™ typically implies (general, not a specification)
Intended for discovery chemistry: screening, assay development, SAR exploration, and reference/control work.
Emphasis on identity traceability (catalog ID, cross-reference like CID where available) and suitability for high-throughput dispensing and stock solution preparation.
Practical expectations and verification
Because exact purity metrics (e.g., HPLC area %, residual solvents, water content, metal limits, UV cutoff) are not provided here, treat them as: Not specified for this item; refer to CoA/Spec Sheet.
Best practice: confirm identity and purity upon receipt using your internal standards (e.g., LC–MS, 1H NMR, HPLC) before primary screening or medicinal chemistry decisions.
Stabilizers and additives
Not specified for this item; refer to CoA/Spec Sheet.
Documentation
For regulated or data-critical programs, attach the CoA/Spec Sheet to your ELN/LIMS entry and record lot/batch number, receipt date, and any in-house characterization.
Reaction and Applications
This product is positioned as a small-molecule library member rather than a synthetic reagent. No manufacturer reaction-use notes are provided.
Item-specific
Intended use: Research use only (screening, assay development, reference compound). No specific synthetic transformations are claimed.
Practical applications (general, non-clinical)
Biochemical/biophysical assays: Evaluate as a test article in enzyme, receptor, or pathway assays to generate potency/phenotype data.
Cell-based assays: Assess cellular responses; control DMSO vehicle and verify compound solubility/stability in culture media.
Analytical reference: Can serve as a system suitability or retention-time marker once characterized in your LC–MS method.
Chemoinformatics/SAR: Use activity data with computed descriptors (cLogP, TPSA, pKa—once determined) to inform SAR hypotheses.
Practical tips
Confirm identity and purity by LC–MS and NMR before screening.
Prepare concentrated DMSO stocks; verify absence of precipitation after dilution into buffers/media.
Track freeze–thaw cycles; aliquot to maintain consistency across assays.
Not applicable here
Named reactions, catalysts, or stoichiometric reactivity are not relevant for this item, given its use as a test article rather than a reagent.
Reaction Conditions
Not applicable. This product is not positioned as a reagent for carrying out chemical reactions, and no transformation conditions are provided in the Product Data.
Item-specific
Catalysts, temperatures, solvents, yields: Not specified for this item; refer to CoA/Spec Sheet if any synthetic route notes are provided.
General guidance (for handling as a test article)
Focus on solution preparation conditions rather than reaction chemistry: solvent choice (often DMSO), concentration range, filtration if needed, and light/air sensitivity checks where applicable.
For chemical synthesis parameters, consult literature only after definitive structural data are obtained; none are available here.
Safety and Handling
Safety data in the Product Data are not specified. Handle as a laboratory research chemical with caution and consult the SDS for authoritative guidance.
Item-specific (from Product Data)
GHS Classification / Pictograms / H-Statements / Signal Word: Not specified for this item; refer to SDS.
Storage Conditions (solid): Room temperature.
General laboratory precautions (not item-specific)
PPE: Safety glasses, lab coat, and appropriate chemical-resistant gloves (e.g., nitrile). Use in a chemical fume hood to avoid inhalation of powders/aerosols.
Handling: Avoid dust generation. Prevent contact with skin and eyes. Do not ingest or inhale. Keep containers tightly closed when not in use.
Incompatibilities: Unknown for this specific item; as a prudent practice, segregate from strong oxidizers, strong acids/bases, and ignition sources until compatibility is established.
First aid (overview): If on skin/eyes, rinse with water for ≥15 minutes. If inhaled, move to fresh air. If ingested, rinse mouth with water. Seek medical attention in all cases of exposure. Follow your institution’s protocols.
Spills: Avoid raising dust. Absorb with inert material; place in chemical waste. Ventilate area.
Waste disposal
Dispose of in accordance with local regulations for organic laboratory chemicals. Label waste with the compound name/identifier and solvent system.
Always defer to the SDS and institutional EHS guidance for risk assessments and emergency procedures.
Solvent Selection
Given the absence of item-specific solubility data, begin with a rational solubility screening strategy suitable for small molecules destined for biological assays.
Primary stock preparation (general guidance)
DMSO is the default for screening libraries. Start at 10–50 mg/mL if feasible, then dilute into assay media to 0.1–1% DMSO final.
If DMSO is inadequate, test DMF, acetonitrile, and mixed systems (e.g., DMSO:water 1:1) to identify a compatible vehicle.
Diagnostic solubility screen (tiered)
Polar aprotic: DMSO, DMF, NMP
Protic: MeOH, EtOH, i-PrOH (watch for stability/esterification with labile motifs)
Aqueous: buffered saline with 0.1–1% DMSO; adjust pH if ionizable groups are suspected
Miscibility and polarity (general)
DMSO and DMF are miscible with water, easing serial dilutions for bioassays.
ACN offers lower viscosity and rapid evaporation for LC workflows but may precipitate the analyte upon aqueous dilution.
When to choose alternatives
For LC–MS bioanalysis, ACN or MeOH stocks can minimize DMSO ion suppression in some instruments.
For cell-based assays sensitive to DMSO, minimize final DMSO to ≤0.1% if assay tolerates.
Item-specific notes
No item-specific solubility, pKa, or logP values are available: Not specified for this item; refer to CoA/Spec Sheet. Verify solubility empirically under intended assay conditions.
Storage and Reconstitution
Item-specific (from Product Data)
Storage (as supplied, solid): Room temperature.
Shipped in: Not specified for this item; refer to CoA/Spec Sheet.
Appearance: Not specified for this item; refer to CoA/Spec Sheet.
Reconstitution (general guidance, not a specification)
Dissolve in DMSO to prepare a concentrated primary stock (e.g., 10–50 mg/mL as solubility allows). Mix gently; avoid prolonged heating unless stability is known.
For working solutions, dilute into buffer/media maintaining consistent final DMSO (typically 0.1–1%). Verify clarity and absence of precipitate.
Aliquoting and storage of solutions (general)
Aliquot DMSO stocks to minimize freeze–thaw. Store sealed, desiccated, and protected from light as appropriate.
Although the solid is listed for room-temperature storage, many labs keep DMSO stock solutions at −20 °C or 4 °C to slow degradation; validate stability under your conditions.
Stability and retest
Specific shelf life, hygroscopicity, and light sensitivity are not provided: Not specified for this item; refer to CoA/Spec Sheet.
Re-test by LC–MS/HPLC at defined intervals to confirm integrity.
Always follow your institution’s SOPs and the product’s SDS for final storage and handling decisions.
Structure and Identity
Brief overview: RO 116 1148 is listed as a small-molecule library member intended for research/screening use. Item-specific structural identifiers are largely not provided in the product data.
Item-specific (from Product Data)
Product Name: RO 116 1148 (SKU: R613232)
Grade/Purity: Moligand™
CAS: R613232 (catalog placeholder; not a standard CAS format)
PubChem CID: 44391713 (database cross-reference)
InChIKey: 374548 (provided; formatting appears non-standard for an InChIKey)
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; not item-specific)
Without a SMILES/InChI or formula, specific ring systems, functional groups, or stereocenters cannot be confirmed for this item.
Typical small-molecule screening entities may include heteroaromatic scaffolds, amide/urea linkages, basic or acidic moieties, and optional halogenation to tune potency and ADME; however, these are general patterns and not confirmed for RO 116 1148.
2D structure (descriptive)
Not available from the provided data. Please consult the CoA/Spec Sheet or database record (CID: 44391713) for definitive structural diagrams and nomenclature.
Synthetic Utility
RO 116 1148 is offered as a small-molecule library member, not as a synthetic building block or reagent. No reactive handle, functional group specification, or transformation guidance is provided in the Product Data.
Item-specific
Use in synthesis: Not specified for this item; no claims as a reagent or intermediate.
General note
If structural information becomes available (e.g., via CoA/Spec Sheet or CID record), chemists may evaluate retro/forward synthetic feasibility, derivatization, or linker installation for target deconvolution or probe development. Until then, synthetic planning cannot be meaningfully addressed.
Accordingly, this section is not typically applicable to this product’s intended use. See Reaction & Applications for guidance on assay deployment as a test article.
Target Specificity
No target annotations are provided in the Product Data for RO 116 1148.
Item-specific
Primary target / pathway: Not specified for this item; refer to CoA/Spec Sheet.
Selectivity profile / off-targets: Not specified for this item.
Assay-proven species reactivity: Not specified for this item.
If target information is required, consult peer-reviewed literature associated with the compound’s database identifier (CID: 44391713) or generate de novo profiling data using your in-house panels.
Need help choosing the grade?
Our grade selection guide covers purity, stabilizer status, and application suitability for all variants in our catalog.
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