WAY-325439 - ≥97% , CAS No.445029-92-5

CAS: 445029-92-5 Cat. No.: W417099 Fórmula: C₂₀H₁₆ClNO₅ Peso molecular: 385.8

GRADE & PURITY ≥97%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

high inhibition rate against osteoclast formation

Specifications

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥97%

Nomes e identificadores

• Sorrisos canónicos: COC(=O)C1=C(NC(=O)C2=CC=C(COC3=CC=C(Cl)C=C3)O2)C=CC=C1
• Peso molecular: 385.8

Application Protocols

No item-specific, validated application protocols are provided in the product data.

General small-molecule handling protocols (for research use)

• Stock preparation: Weigh accurately on an analytical balance. Dissolve in anhydrous DMSO to 10–50 mM. Vortex and, if necessary, sonicate briefly. Filter through 0.22 μm PTFE only if known to be filter-stable and non-adsorptive.
• Aliquoting: Dispense single-use aliquots (10–50 μL) in low-bind tubes or plates. Freeze at -20°C or below to minimize freeze–thaw.
• Serial dilution: Prepare intermediate dilutions in DMSO (e.g., 3-fold or 10-fold series), then transfer to assay buffer to reach final test concentrations. Keep final vehicle constant across all wells.
• Light/moisture protection: Work quickly, minimize ambient exposure, and protect from light with amberware if the compound is chromophoric (unknown here).
• Documentation: Record lot, concentration, solvent, date prepared, and storage conditions for reproducibility.

Assay controls

• Include vehicle controls, positive/negative reference controls (where applicable), and replicate wells to assess variability.

Biological Roles

Item-specific biological/target information

• Not specified for this item; refer to literature or CoA. No target, pathway, or mode-of-action data are provided in the product data.

General considerations for small-molecule tool compounds (for research use only)

• Potential roles: Depending on structure, small molecules may function as enzyme inhibitors/activators, receptor ligands, ion channel modulators, or pathway probes. None of these roles are assigned here without supporting data.
• Assay design: Incorporate concentration–response testing, appropriate vehicle controls, and orthogonal assays to delineate on-target effects from off-target or assay interference.
• ADME flags (general): Evaluate solubility, permeability (e.g., PAMPA/Caco-2), and metabolic stability (microsomes/hepatocytes) early if the compound will be profiled in advanced research. These are not specified for this item and must be determined empirically.

Compliance note

• This product is for research use only. No clinical, diagnostic, or therapeutic claims are made or implied.

Buffer Applications

This product is a small-molecule research compound and is not itself a buffering agent. However, it is commonly necessary to introduce such compounds into buffered biological systems.

Practical guidance (general)

• Vehicle preparation: Make concentrated DMSO stocks (e.g., 10–50 mM), then dilute into assay buffers (PBS, HEPES, Tris) keeping final DMSO typically ≤0.1–1% v/v.
• Precipitation control: If precipitation occurs upon dilution, add slowly with mixing, warm gently (≤37°C), or include 0.01–0.05% non-ionic surfactant (Tween 80, Pluronic F-127) if compatible.
• pH considerations: If the compound is ionizable (unknown here), solubility can depend strongly on pH. Use buffering capacity appropriate to resist pH drift upon addition of stock solutions.
• Adsorption mitigation: Include 0.1% BSA in buffers to reduce binding to plastics for very hydrophobic compounds; verify no assay interference.

Not applicable specifics

• No defined buffer recipes or pKa/pH ranges are provided for this item; consult your assay requirements and perform small-scale compatibility tests.

Green Alternatives

The compound is not itself a process solvent; however, greener choices can be made for its dissolution, handling, and any synthetic manipulations involving it.

Greener handling options (general)

• Prefer ethanol or water/ethanol mixtures for low-to-moderate polarity compounds when assay tolerance allows.
• Use DMSO judiciously: it is effective but not benign—minimize final assay concentrations and consider ethanol cosolvent strategies when compatible.
• Avoid chlorinated solvents for routine dissolution; reserve for analytical needs only.

Illustrative comparison of common vehicles (literature/general)

• DMSO: Highest solvency; not green; cytotoxic >0.5–1% in many cell assays; hygroscopic.
• Ethanol: Greener and broadly acceptable biologically; may require larger volumes or cosolvents for hydrophobic compounds.
• PEG-400: Low volatility and good solvency for hydrophobes; viscosity complicates robotics; limited compatibility with some readouts.
• 2-MeTHF (for synthetic workup, not assay vehicle): Bio-based alternative to THF with lower peroxide tendency and better safety profile; immiscible with water but good for extractions.

Practical tips

• Design solvent systems that achieve target concentration with the least hazardous components while maintaining assay integrity.
• Validate that greener vehicles do not alter target readouts (vehicle control wells are essential).

Pharmaceutical Uses

No pharmacopeial status, excipient role, or formulation use is provided in the product data for this compound.

Context for research and pre-formulation (general)

• Pre-formulation screening: For studies exploring developability of research leads, assess solubility (kinetic/thermodynamic), stability (solid state and in vehicles), and compatibility with common excipients (e.g., cyclodextrins, PEGs). These aspects are not specified for this item and must be established experimentally.
• Vehicle selection for in vivo research (if applicable to your institution’s approved protocols): Typical vehicles include 10–20% PEG-400 in saline, 10% Solutol HS 15, or cyclodextrin complexes; ensure dosing solutions meet ethical and regulatory requirements. This product is supplied for research use only and not for human or veterinary therapeutic use.
• Regulatory note: Without compendial monographs or GMP manufacture, materials of this type are not intended for clinical applications.

Conclusion

• Treat this SKU as a research tool compound with no assigned pharmaceutical use. Obtain stability and compatibility data from your own lab or request any available internal data before advanced studies.

Physical Properties

Item-specific physical properties

• Appearance: 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 specified for this item; refer to CoA/Spec Sheet.
• Density: Not specified for this item; refer to CoA/Spec Sheet.
• Refractive index: Not specified for this item; refer to CoA/Spec Sheet.
• pKa / logP / logD: Not specified for this item; refer to CoA/Spec Sheet.
• Solubility: Not specified for this item; refer to CoA/Spec Sheet.

General guidance for unknown/unspecified small molecules (literature/practice)

• Solubility screening: Begin with anhydrous DMSO (up to 50–100 mM stocks). If insoluble, try DMF, ethanol, or 1:1 DMSO:PEG-400. For assay use, dilute into aqueous buffer keeping final DMSO ≤0.1–1% v/v depending on biology.
• Hygroscopicity/light: If the compound contains heteroatoms or conjugation (unknown here), it may be sensitive to moisture or light; protect from humidity and light until confirmed otherwise by CoA.
• Solid-state assessment: If mp is unknown, use a small-scale thermal ramp or DSC to understand phase behavior before formulation.
• Analytical confirmation: Use LC–MS for mass confirmation; HPLC or UPLC for purity/solubility profiling; NMR for identity when structure is available.

Note: The above general practices are literature-based and not product specifications. Always defer to the item’s CoA/SDS when available.

Quality and Grades

Item-specific quality information

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

How to interpret quality for small-molecule screening compounds (general guidance)

• Identity confirmation: Typically assessed by NMR (1H/13C), HRMS/LC–MS, and sometimes IR. For screening libraries, mass accuracy and purity documentation are essential to avoid false SAR.
• Purity measures: HPLC/UPLC area % at multiple wavelengths (e.g., 210/254/280 nm). If your assay is UV-based, request low-UV-absorbing impurity profiles.
• Residual solvents/metals: Not specified for this item. If sensitive to trace contaminants (e.g., cell assays), request headspace GC data and ICP-MS where relevant.
• Form: Free base vs. salt, solvate, polymorph can impact solubility and potency. Confirm with the supplier’s CoA.
• Batch traceability: Record lot numbers and retain aliquots for confirmatory re-testing, especially for longitudinal studies.

Recommendations for this SKU

• Request the current CoA/SDS for: purity (%), analytical method, residual solvent limits, water content, and structural confirmation.
• Upon receipt, perform incoming QC suitable for your workflow (e.g., LC–MS purity, quick 1H NMR, and a solubility spot test in DMSO).

Reaction and Applications

This SKU is offered as a small-molecule library compound for research use; no specific synthetic or mechanistic role is provided in the product data.

Research applications (general guidance)

• Chemical biology screening: Prepare DMSO stocks (10–50 mM), perform serial dilutions across microplates, and evaluate in biochemical or cell-based assays. Maintain consistent final solvent percentage across wells.
• Orthogonal confirmation: Use counter-screens and orthogonal readouts (e.g., enzymatic vs. biophysical) to identify assay artifacts common to library compounds.
• Aggregation control: Include low non-ionic detergent (e.g., 0.01% Tween 80) and test at multiple enzyme concentrations to rule out colloidal aggregation.
• Interference mitigation: Evaluate fluorescence/absorbance spectra of the compound to identify potential assay interference (inner filter effect, fluorescence quenching, or intrinsic fluorescence).
• Stability checks: Assess stability in DMSO at room temperature and 4°C over 24–72 h; if unstable, prepare fresh stocks or store as frozen aliquots at -20°C.

Not a reagent-specific section

• Without structural information, providing named reactions or reagent-specific applications would be speculative. For synthetic derivatization or SAR expansion, please consult the CoA or structural data to select appropriate transformations.

Reaction Conditions

Not applicable in an item-specific sense because no structure, functional groups, or intended transformations are provided.

General guidance (only if derivatization is planned after obtaining structure)

• Couplings: Typical Pd-catalyzed cross-couplings (Suzuki–Miyaura, Buchwald–Hartwig) run in mixed aqueous/organic solvents (e.g., dioxane/water, toluene, MeCN) at 60–110°C with modern ligands; bases such as K3PO4, Cs2CO3.
• Amide formation: HATU/DIPEA or EDCI/HOBt in DMF/MeCN at 0–25°C; monitor for epimerization if stereocenters exist.
• Reductive amination: NaBH3CN or BH3·THF in MeOH/THF at 0–25°C; care with aldehyde/amine stoichiometry.

These are generic literature conditions provided for context only and are not specifications or recommendations for this particular SKU.

Safety and Handling

GHS classification (item-specific)

• Signal Word: Not specified for this item; refer to SDS.
• Hazard Statements (H-): Not specified for this item; refer to SDS.
• Pictograms: Not specified for this item; refer to SDS.

General laboratory precautions (good practice; defer to SDS for authoritative guidance)

• PPE: Wear lab coat, safety glasses, and appropriate chemically resistant gloves (e.g., nitrile). Handle powders or volatile materials in a certified fume hood.
• Avoid: Inhalation of dust/vapors, skin/eye contact, ingestion. Wash thoroughly after handling.
• First aid (overview): In case of exposure, rinse affected area with water for ≥15 minutes; remove contaminated clothing; seek medical attention and provide SDS.
• Fire safety: Many organic research compounds are combustible. Use CO2, dry chemical, or foam suitable for solvent fires. Avoid water jets on solvent fires.
• Spill response: Contain with inert absorbent (vermiculite, spill pads). Collect in compatible waste for disposal per institutional and local regulations.
• Incompatibilities: Until structure is confirmed, avoid strong oxidizers, strong acids/bases, and reactive metals. Segregate from foodstuffs and oxidants.
• Chronic hazards: Unknown. Treat as potentially harmful; minimize repeated or prolonged exposure.

Storage and shipping

• Storage Conditions (item-specific): Store at -20°C.
• Shipping (item-specific): Shipped in ice chest with ice pads to maintain cold chain.
• Protect from moisture and light as a precaution until stability is verified by CoA/SDS.

Research use only: Not for human or animal diagnostic or therapeutic use.

Solvent Selection

Because the structure and polarity are not provided for this item, solvent choice should follow a pragmatic screening cascade suitable for diverse small molecules.

Primary dissolution (stock solutions)

• DMSO (anhydrous): First-line solvent; high solvating power for heterocycles, aromatics, and polar compounds. Typical stock 10–50 mM; up to 100 mM when soluble.
• Alternatives if DMSO is inadequate or undesirable: DMF, NMP, ethanol, or 1:1 DMSO:PEG-400. For hydrophobic chemotypes, consider tert-butanol or isopropanol as co-solvents.

Assay dilution into aqueous buffers

• Keep final DMSO or organic cosolvent ≤0.1–1.0% v/v depending on assay tolerance.
• Use surfactants (e.g., 0.01–0.05% Tween 80 or Pluronic F-127) to mitigate precipitation for highly lipophilic compounds.
• Pre-wet plasticware with buffer containing carrier protein (e.g., 0.1% BSA) if adsorption losses are suspected.

Solvent compatibility tips (general)

• pH-adjusted aqueous media: If the compound is ionizable (unknown here), solubility may improve ±2 pH units from pKa. Without pKa data, avoid extreme pH unless stability is confirmed.
• Avoid chlorinated solvents in biological workflows; reserve for analytical/sample prep if required.

Comparison (general properties; literature)

• DMSO: High polarity, miscible with water; excellent solvency but cytotoxicity rises >0.5–1%.
• Ethanol: Greener, biocompatible up to ~1–2% in many assays; lower solvency for very nonpolar chemotypes.
• PEG-400: Low volatility, good for hydrophobes; viscosity can complicate pipetting and assay optics.

Storage and Reconstitution

Item-specific conditions

• Storage Conditions: Store at -20°C.
• Shipped In: Ice chest with ice pads (cold chain).

General best practices for small-molecule solids

• Container: Store in tightly closed, chemically compatible vials (preferably amber) with desiccant. Purge headspace with inert gas if the compound is known or suspected to be air/moisture sensitive (structure not provided; treat cautiously).
• Light and moisture: Protect from light and humidity until stability is established by CoA or internal testing.
• Freeze–thaw: Minimize cycles. Prepare single-use aliquots of solids or solutions to preserve integrity.

Reconstitution guidance (general)

• Solvent choice: Start with anhydrous DMSO to prepare a concentrated stock (e.g., 10–50 mM). If insoluble, consider DMF, ethanol, or DMSO:PEG-400 mixtures.
• Technique: Allow vial to equilibrate to room temperature before opening to avoid condensation. Weigh quickly, recap promptly. Vortex and, if needed, sonicate to aid dissolution. Avoid heating above 37°C without stability data.
• Working solutions: Dilute into assay buffer keeping final organic cosolvent low (≤0.1–1% v/v as assay permits). Use immediately or store short-term on ice if compatible.

Stability notes

• Without item-specific stability data, prepare fresh solutions for critical experiments and verify by LC–MS/HPLC as needed.

Research Use Note: For research use only.

Structure and Identity

• SKU: W417099
• Product Name: WAY-325439
• CAS: 445029-92-5
• Category: Small molecule; screening library compound (小分子和化合物库)

Item-specific identifiers

• Molecular Formula: Not specified for this item; refer to CoA/Spec Sheet.
• Molecular Weight: Not specified for this item; refer to CoA/Spec Sheet.
• SMILES: Not specified for this item; refer to CoA/Spec Sheet.
• InChIKey: Not specified for this item; refer to CoA/Spec Sheet.
• PubChem CID: Not specified for this item; refer to CoA/Spec Sheet.

Structural description

• Structural features (rings, heteroatoms, functional groups, stereochemistry): Not specified for this item; refer to CoA/Spec Sheet.
• 2D structure overview: Not available in the supplied data. If structural representation is required for computational work or analytical method development, request the structure file (SDF/MOL) or consult the certificate of analysis (CoA).

Synthetic Utility

Item-specific functional groups and reactivity cannot be described because the structure is not provided in the product data. Therefore, no definitive synthetic roles (e.g., coupling partner, electrophile/nucleophile characteristics) can be assigned.

General considerations if using this molecule as a scaffold in SAR (once structure is available)

• Handle as a reference standard: Establish a robust synthetic or resupply route to ensure continuity across SAR campaigns.
• Protecting-group strategy: Identify functional handles (amines, acids, phenols, halides) for diversification using amide coupling, SNAr, cross-couplings (Suzuki, Buchwald–Hartwig), or reductive amination, as appropriate for the actual structure.
• Analytical control: Use LC–MS and NMR to confirm identity after each derivatization; monitor for regioisomer formation if multiple reactive sites exist.
• Purification: Anticipate the need for reverse-phase chromatography for polar scaffolds and normal-phase or crystallization for nonpolar ones; adjust based on true polarity.

Note

• For any synthetic planning, obtain the exact structure (SMILES/SDF) from the CoA/Spec Sheet to avoid speculative chemistry.

Target Specificity

Item-specific target data

• Target/Pathway: Not specified for this item; refer to CoA/Spec Sheet or primary literature.
• Selectivity profile: Not specified for this item; refer to CoA/Spec Sheet or primary literature.
• Species reactivity: Not applicable; small molecules do not have species-restricted binding in the same sense as antibodies, though biological effects may vary by ortholog.

Guidance for users

• Establish target engagement with orthogonal methods (biochemical IC50/Ki, CETSA/DSF, SPR/ITC) and benchmark against known standards. These data are not supplied here and must be generated by the user or sourced from literature if available.