BWA-522 intermediate-2 - ≥99% , CAS No.B1455395

CAS: B1455395 Cat. No.: B1455395 分子式: C₂₉H₄₀ClNO₅ 分子量: 518.08

GRADE & PURITY ≥99%

Storage

Store at 2-8°C

Shipped In

Wet ice

概要

BWA-522 intermediate-2 is a BWA-522 intermediate. BWA-522 is an orally available small molecule protein-targeting chimera ( PROTACs ) with significant degradation effect on AR-FL and AR-V7.

Specifications

仕様と純度

≥99%

保管条件

Store at 2-8°C

入荷

Wet ice

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥99%

名前と識別子

分子量

518.08

Application Protocols

No tested biological or analytical application protocols are provided for this item. As a synthetic intermediate, protocols are project-specific.

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

• General laboratory workflows (not item-specific):

  • Identity confirmation: Acquire 1H/13C NMR, LC–MS, and HPLC purity on receipt; compare with CoA.
  • Solubility check: Run a micro-solubility panel (DMSO, MeCN, THF, EtOAc, MeOH, toluene, water) at 1–5 mg/mL.
  • Stability scouting: Subject to accelerated stress (40 °C, light, basic/acidic) at micro-scale to map sensitivities before route changes.
  • Documentation: Record all batch numbers, storage conditions, and handling notes to maintain traceability.

If you require method development assistance, contact technical support with your intended transformation and scale.

Biological Roles

No biological identity or function is specified for this item. As an unnamed research intermediate, it is not intended for biological use in living systems.

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

• General notes (for intermediates; not item-specific):

  • Organic intermediates may serve as precursors to bioactive small molecules, probes, or ligands used in chemical biology. However, absent structural information, no biological roles can be inferred for this item.
  • If the intermediate contains ionizable groups, it may exhibit nonspecific interactions with proteins or membranes; such behavior must be empirically determined and is not implied here.

• Laboratory practice:

  • For any in vitro assays, confirm identity, purity, and residual solvent levels; prepare stock solutions in compatible vehicles (e.g., DMSO) only after establishing solubility and stability.

Research Use Note (from Product Data): For research use only. Not for human or animal use.

Buffer Applications

This product is an organic synthesis intermediate with no disclosed acid/base properties. Specific buffer usage is not typically applicable.

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

• Practical guidance (general):

  • If this intermediate is to be handled in aqueous systems (e.g., for bioconjugation or hydrolysis studies), select buffers based on the functional groups present once identified (phosphate, HEPES, carbonate, acetate, etc.).
  • Verify aqueous solubility and stability across the intended pH range before committing to buffered operations.

Otherwise, focus on the synthetic and purification guidance sections for relevant handling information.

Green Alternatives

Without item-specific solvent/reactivity data, the following provides general greener-chemistry guidance for handling organic intermediates.

• Principles (general):

  • Prefer solvents with lower toxicity and environmental impact while maintaining performance.
  • Minimize halogenated solvent use; optimize E-factors via telescoping steps and avoiding unnecessary protection/deprotection.

• Potential substitutions (general; verify compatibility):

  • Replace DCM/chloroform with EtOAc, 2-MeTHF, CPME, or toluene where solubility/polarity permit.
  • Use 2-MeTHF or CPME instead of THF/diethyl ether for many organometallic and extraction operations; benefit from reduced peroxide formation and better phase splits.
  • Favor MeOH/EtOH/iPrOH over higher-toxicity alcohols (MeOH requires toxicological caution but is greener than many chlorinated solvents).
  • Aqueous or water-lean systems with phase-transfer catalysis can cut organic solvent consumption.

• Comparison highlights (general):

  • Parameter | Traditional | Greener option | Trade-offs
  • Volatility | DCM (high) | EtOAc (moderate) | Slightly higher bp; slower evaporation
  • Polarity | THF (high) | 2-MeTHF (moderate) | Different solvation; re-optimize conditions
  • Safety | Diethyl ether (peroxides) | CPME (lower peroxide tendency) | Different Lewis basicity

• Process considerations:

  • Implement solvent recovery and recycling.
  • Choose catalytic methods (e.g., Pd-catalyzed couplings, organocatalysis) over stoichiometric reagents where possible.

Always verify green substitutions with small-scale screens to ensure yield/selectivity are maintained.

Pharmaceutical Uses

No compendial or excipient status is provided for this item. It is sold strictly for research use.

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

• General context (not item-specific):

  • Synthetic intermediates can be used in the discovery and development stages of active pharmaceutical ingredients (APIs), enabling SAR exploration and scale-up route scouting.
  • Intermediates are not drug products or excipients and are typically not manufactured to GMP unless explicitly stated. Batch documentation should define impurity profiles suitable for their role in nonclinical research.

• Formulation relevance:

  • If a downstream application requires formulation studies, convert the intermediate to the intended API candidate first; only then assess excipient compatibility and solid-form screening.

Research Use Note (from Product Data): For research use only; not for diagnostic or therapeutic applications.

Physical Properties

Item-specific physical constants are not provided in the Product Data. Use the batch CoA/Spec Sheet for authoritative values.

• Item-specific data:

  • Appearance: Not specified for this item; refer to CoA/Spec Sheet.
  • Melting/Freezing 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 specified for this item; refer to CoA/Spec Sheet.
  • Solubility (water/organics): Not specified for this item; refer to CoA/Spec Sheet.
  • LogP/logD, pKa: Not specified for this item; refer to CoA/Spec Sheet.

• General guidance (literature/practice; not item-specific):

  • Intermediates in small-molecule workflows are commonly handled in dry organic solvents (e.g., acetonitrile, DMF, DCM, THF, EtOAc) chosen to match functional group compatibility.
  • For unknown hygroscopicity, evaluate Karl Fischer on receipt if water sensitivity is suspected; pre-dry under high vacuum (room temp to 40 °C) if permitted by stability.
  • Establish a preliminary solvent screen by small-scale solubility testing (0.5–5 mg/mL) in polar aprotic, moderately polar, and nonpolar solvents to define workup and purification conditions.

• Analytical properties (general):

  • LC–MS retention behavior can guide solvent selection; UV spectra (if chromophores present) inform HPLC method development.

Note: Treat any numerical property needs as project-specific; confirm with the batch CoA/SDS before scale-up.

Quality and Grades

• Item-specific grade/purity (from Product Data): Not specified for this item; refer to CoA/Spec Sheet.

• How to interpret grades (general guidance; not item-specific):

  • Research grade: Suitable for R&D and process development; acceptance criteria typically include identity (NMR/LC–MS) and assay/purity (HPLC/GC). Not intended for clinical use.
  • HPLC grade solvents/reagents: Ultra-low nonvolatile residue and UV absorbance, enabling chromatographic use at low detection wavelengths.
  • AR/ACS grade: Conforms to analytical reagent specifications (where applicable) with impurity controls suitable for routine analysis.
  • Pharma/compendial grades (USP/EP/JP): Include additional controls (elemental impurities, residual solvents, ID tests). Not claimed for this item unless specified on the CoA.

• Stabilizers/inhibitors (item-specific): Not specified for this item; refer to CoA/Spec Sheet.

• Batch documentation (best practices):

  • Request a batch CoA containing: identification methods and spectra, purity assay (e.g., HPLC area%), water (KF), residual solvents, and relevant limit tests (e.g., heavy metals) when applicable.
  • For chiral intermediates, ensure enantiomeric excess (ee) and specific rotation or chiral HPLC data are provided.

• Method suitability:

  • Define analytical conditions (columns, mobile phase, λmax) to reproduce CoA data; consider orthogonal confirmation for critical steps.

Reaction and Applications

Manufacturer text: Not provided beyond “intermediate.” The following outlines common roles of organic intermediates; applicability to this item must be confirmed experimentally.

• Typical application spaces (general):

  • Building block for stepwise synthesis in medicinal chemistry and chemical biology programs.
  • Handle/linchpin functional groups enabling diversification: halogenated aryls/alkyls (for cross-coupling), protected amines/alcohols (for deprotection/functionalization), activated carboxylates (for amide formation), or heterocycles.

• Representative reaction families (literature/general):

  • C–C bond construction: Suzuki–Miyaura, Sonogashira, Negishi, Kumada, Heck.
  • C–N/C–O formation: amide couplings (HATU/HBTU/EDC), Buchwald–Hartwig amination, Mitsunobu (with caution), SNAr.
  • Functional group interconversions: reductions (NaBH4, catalytic hydrogenation), oxidations (Dess–Martin, mCPBA), protections/deprotections (Boc, Fmoc, TBDMS).

• Practical tips (general):

  • Establish material compatibility early: screen for acid/base and redox sensitivity at micro-scale.
  • Track mass balance with LC–MS and HPLC to identify side products and guide purification.
  • If chiral, maintain stereochemistry via mild conditions or use chiral catalysts/auxiliaries.

• Purification strategies (general):

  • Flash chromatography with gradient elution; consider crystallization or trituration when feasible.
  • For polar materials, reverse-phase preparative HPLC can be advantageous.

Note: As no item-specific reactivity is supplied, tailor conditions through small-scale scouting and consult the batch CoA for stability notes.

Reaction Conditions

No item-specific reaction conditions are provided. The following are general condition ranges used with common functional motifs found in organic intermediates; they are literature-based examples and not specifications.

• C–C cross-coupling (literature/general):

  • Suzuki–Miyaura: Pd(PPh3)4 or Pd-precatalyst (0.5–2 mol%), base (K2CO3/Cs2CO3), dioxane/H2O or 2-MeTHF/H2O, 50–90 °C, 1–12 h.
  • Buchwald–Hartwig amination: Pd2(dba)3/XPhos-type ligand, NaOtBu or K3PO4, toluene/1,4-dioxane, 80–110 °C, 4–24 h.

• Amide couplings (literature/general):

  • HATU/HBTU/EDC with DIPEA or collidine, DMF/MeCN, 0–25 °C, 0.5–4 h; monitor for O→N acyl transfer or racemization in chiral systems.

• Reductions/oxidations (literature/general):

  • NaBH4 reductions: MeOH/THF, 0–25 °C, minutes to hours.
  • DMP/Swern oxidations: DCM, −78 to 0 °C, 0.5–2 h; strict dryness required.

• Protecting group manipulations (literature/general):

  • Boc deprotection: TFA/DCM (1:1 to 1:10), 0–25 °C, 0.5–2 h.
  • Silyl ether cleavage: TBAF in THF, 0–25 °C, 0.5–2 h.

• Workup/purification (general):

  • Quench under controlled temperature; use brine washes and drying agents (Na2SO4/MgSO4); finalize with flash chromatography or crystallization.

These condition windows are starting points only; confirm compatibility with the specific intermediate once structural data are available.

Safety and Handling

Safety details specific to this item are not provided in the Product Data. Always consult the batch SDS for authoritative information.

• Item-specific hazard statements (from Product Data):

  • 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 (applicable to organic intermediates; not item-specific):

  • Use in a chemical fume hood with appropriate local exhaust.
  • PPE: lab coat, safety glasses or face shield, and suitable chemically resistant gloves (e.g., nitrile); upgrade to double-gloving for prolonged handling.
  • Avoid inhalation of dusts/aerosols and skin/eye contact; prevent ingestion.
  • Segregate from incompatible materials until specific functional groups are known (strong oxidizers, bases/acids, reducing agents, azides, peroxides, etc.).

• First-aid overview (general):

  • Inhalation: Move to fresh air; seek medical attention if symptoms persist.
  • Skin: Wash with soap/water; remove contaminated clothing.
  • Eyes: Rinse cautiously with water for several minutes; remove contact lenses if easy.
  • Ingestion: Rinse mouth; do not induce vomiting; get medical advice.

• Special risks (general reminders):

  • Unknown peroxide-forming tendency; test solvents used with this item rather than the item itself.
  • If the material is moisture/air sensitive, handle under inert gas and use anhydrous solvents.

Defer to the SDS and institutional EHS policies for definitive guidance.

Solvent Selection

Item-specific solubility and polarity are not provided. The following is general guidance for handling organic intermediates; verify experimentally for this item.

• Polarity class (unknown for this item): Not specified; begin with a tiered solvent screen.

• Practical solvent screen (general):

  • Polar aprotic: DMSO, DMF, DMAc, NMP, MeCN — good for polar/ionic or H-bonding substrates; facilitate SNAr and coupling chemistry.
  • Moderately polar/etheric: THF, 2-MeTHF, dioxane, CPME — often useful for organometallics and bases.
  • Chlorinated: DCM, DCE — broad solvating power; consider environmental and safety aspects.
  • Ester/aromatic: EtOAc, MTBE, toluene — extraction and crystallization versatility.
  • Alcoholic: MeOH, EtOH, iPrOH — for solvolysis, precipitation, and polar workups.

• Selection tips (general):

  • Choose highest-boiling solvent compatible with stability for thermal operations; prefer greener options (EtOAc, 2-MeTHF) when feasible.
  • For moisture/air-sensitive intermediates, employ rigorously dried solvents and inert atmosphere.
  • Evaluate salt formation (acid/base pairing) for crystallization-driven purifications when solubility is high.

• Small comparison (general):

  • 2-MeTHF vs THF: 2-MeTHF offers improved safety/greenness and water immiscibility; THF remains superior for some low-temperature organometallics.
  • EtOAc vs DCM: EtOAc is greener and biodegradable; DCM provides stronger solvency and denser phase for extractions.

Storage and Reconstitution

• Item-specific storage (from Product Data):

  • Storage Conditions: Store at 2–8 °C.
  • Shipped In: Wet ice.

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

• General storage guidance (not item-specific):

  • Keep tightly closed in original container. Protect from moisture, excessive heat, and direct light.
  • If the material is air/moisture sensitive (unknown here), consider aliquoting under inert gas into septum vials or crimp-sealed tubes.
  • Avoid repeated freeze–thaw or warm–cool cycles; equilibrate to room temperature in a desiccator before opening to minimize condensation.

• Reconstitution/solution preparation (general):

  • Solvent choice should be guided by small-scale solubility tests; begin with dry, oxygen-free solvents for sensitive chemistries.
  • Prepare concentrated stock solutions only if stability is established; store solutions at low temperature and protect from light as needed.
  • Filter solutions (0.2 µm PTFE) prior to use for moisture/particulate control when compatible.

• Shelf-life:

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

Research Use Note: For research use only.

Structure and Identity

Brief overview: This product is designated as an intermediate material (BWA-522 intermediate-2) for research and process development. Item-specific structural identifiers are not provided in the current listing.

• Item-specific identifiers (from Product Data):

  • SKU: B1455395
  • Product Name: BWA-522 intermediate-2
  • CAS: 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.
  • SMILES: Not specified for this item; refer to CoA/Spec Sheet.
  • InChIKey: Not specified for this item; refer to CoA/Spec Sheet.

• Structural features (general guidance):

  • As an “intermediate,” this material is expected to possess functional groups suitable for onward transformation (e.g., halides, protected amines/alcohols, activated esters, heteroaryl motifs). Exact features are not specified for this item.
  • Stereochemistry: Not specified for this item; refer to CoA/Spec Sheet.

• 2D structure description (general):

  • Not available. Please consult the product CoA/Spec Sheet or request a structure disclosure/NDA as appropriate for your project.

• Identity confirmation (best practices; general guidance):

  • Verify by orthogonal techniques appropriate to intermediates: 1H/13C NMR, LC–MS/HRMS, HPLC/UPLC purity profiling, IR for key functional groups, and, where relevant, chiral HPLC or optical rotation.
  • Establish traceability via batch-specific CoA including analytical method conditions and acceptance criteria.

Synthetic Utility

Without structural disclosure, the synthetic value of BWA-522 intermediate-2 must be considered in general terms typical for mid-route intermediates.

• Role in routes (general):

  • Acts as a convergence point carrying masked or activated functionality that can be diversified into analog series (e.g., via cross-coupling, amide formation, nucleophilic substitution, or deprotection/functionalization sequences).

• Functional group strategies (general examples; not item-specific):

  • Protection handles: Boc/Fmoc/CBz for amines; TBDMS/TBS/TBDPS for alcohols; acetonides for diols.
  • Coupling handles: aryl/alkenyl halides/triflates for Pd-catalyzed couplings; carboxylic acids/esters/acid chlorides for amide/ester formation.
  • Polarity tuning: Salt formation (HCl, TsOH) or counterion exchange to adjust crystallinity and isolation.

• Retrosynthetic value:

  • Intermediates of this class often enable disconnection into commercially accessible building blocks, improving route modularity and supply-chain resilience.

• Purification/QA suggestions:

  • Define a robust HPLC method (orthogonal to LC–MS) for purity tracking; capture impurity fate-and-purge rationales if used in regulated studies.
  • If chiral, track enantiopurity after each transformation with chiral HPLC/SFC.

All transformations and utilities must be validated experimentally for this specific item once structure and reactivity are confirmed.

Target Specificity

Not applicable. This product is a synthetic intermediate with no disclosed biological target or binding specificity.

• Item-specific target/epitope/clone/isotype: Not specified for this item; refer to CoA/Spec Sheet if applicable.

For biological assays, define targets only after the downstream active molecule is prepared and characterized.