BChE-IN-17 - ≥99% , CAS No.2425632-57-9

CAS: 2425632-57-9 Cat. No.: B1445783 Formule: C₂₃H₂₃BrN₂O₄S₂ Poids moléculaire: 535.47

GRADE & PURITY ≥99%

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Vue d’ensemble

BChE-IN-17 (compound 6n) is a potent and selective BChE inhibitor with IC 50 s of 10.5 nM and 32.5 nM for eqBChE and hBChE , respectively. BChE-IN-17 shows over 1000-fold selectivity to BChE against AChE. BChE-IN-17 shows low neurotoxicity and moderate neuroprotective effects.

Specifications

Spécifications et pureté

≥99%

Conditions de stockage de stockage

Store at 2-8°C,Protected from light

Expédié en

Wet ice

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

Type d'action

INHIBITOR

Pureté

≥99%

Noms et identifiants

Poids moléculaire

535.47

Application Protocols

No tested application protocols are provided in the product data for this SKU.

General workflow for small-molecule testing (not item-specific):

• Stock preparation: Dissolve in an appropriate solvent (commonly DMSO) to 10–50 mM. Filter-sterilize if required by the assay and if the compound is stable.
• Serial dilution: Prepare half-log or log dilutions in DMSO or assay buffer, maintaining constant final DMSO across wells.
• Assay execution: Add to biochemical or cellular assays at desired final concentrations; include vehicle and positive controls. Record compound addition order, incubation times, and temperature.
• Data quality: Include duplicates or triplicates, Z′-factor evaluation for high-throughput assays, and counter-screens to identify assay interference.

Because no item-specific conditions are provided, users should develop and validate protocols aligned to their assay format and institutional SOPs.

Biological Roles

Item-specific Product Data:

• No biological target, mechanism, or pathway annotations are provided for this SKU. The name “BChE-IN-17” suggests a putative butyrylcholinesterase inhibitor, but this is not confirmed in the provided data; consult the CoA and primary literature for verification.

General background (literature, not item-specific):

• Butyrylcholinesterase (BChE; EC 3.1.1.8) is a serine hydrolase related to acetylcholinesterase, with roles in cholinergic neurotransmitter hydrolysis and xenobiotic metabolism. Inhibitors can be reversible or irreversible and often engage the catalytic triad and peripheral anionic site. Selectivity vs AChE is a common profiling need.
• Assay considerations: BChE activity is frequently measured using colorimetric substrates (e.g., butyrylthiocholine with DTNB) or fluorogenic/LC–MS substrates. Compounds with intrinsic absorbance/fluorescence can interfere; orthogonal assays are recommended.
• ADME flags (generic): Potential liabilities for hydrolase-directed ligands include off-target esterase binding, plasma protein binding, and time-dependent inhibition—each requiring targeted counter-screens.

Use constraints:

• Research use only. No clinical/diagnostic claims.
• For biological studies, confirm identity, purity, and potency of the exact lot used; reproduce key findings with independent aliquots.

Buffer Applications

This item is a discrete small molecule, not a buffering agent. No buffer capacity or pKa information is provided.

Practical notes (general, not item-specific):

• Assay buffers for enzyme or cell studies should be chosen based on target biology (e.g., phosphate, HEPES, Tris). Maintain ionic strength and pH appropriate to the target, and validate DMSO tolerance when dosing compound stocks.
• If compound ionization is important for solubility, pre-screen solubility across pH 5–9 using small-scale tests; however, specific pKa values for this item are not available.

Green Alternatives

This item is a research small molecule and not a process solvent or bulk reagent. “Green alternative” discussions are typically applicable to solvents or commonly used reagents rather than discrete screening compounds.

General sustainability considerations for screening campaigns (not item-specific):

• Solvent minimization: Use miniaturized assay formats (e.g., 384–1536-well) to reduce DMSO consumption and waste.
• Greener solvents for cleaning: Replace acetone/DMF rinses with ethanol/isopropanol where feasible for plate and equipment cleaning.
• Waste segregation: Collect DMSO-rich assay waste separately to optimize disposal and potential distillation/recovery.
• Inventory stewardship: Order quantities aligned with screening needs to minimize expired chemical waste, especially for light-sensitive materials like this item.

If a synthetic route to this compound is being developed internally:

• Consider solvent selection guides (e.g., CHEM21, ACS GCI) to prioritize water, ethanol, 2-MeTHF, CPME, or propylene carbonate where compatible.
• Employ catalytic methods over stoichiometric reagents and design telescoped steps to reduce solvent usage.

No compound-specific green alternatives are proposed here because the structure and use-pattern are not specified in the provided data.

Pharmaceutical Uses

No pharmacopeial status, excipient role, or formulation use is provided for this item. It is supplied strictly for research use only.

General considerations for discovery-stage compounds (not item-specific):

• Pre-formulation screening: If proceeding to in vivo research, typical evaluations include solubility in biorelevant media, stability in simulated gastric/intestinal fluids, and vehicle compatibility (e.g., PEG400/EtOH/saline). None of these attributes are specified for this item.
• Solid form: Salt selection and polymorph screening can improve developability, but the salt form of this item is not specified.

Compliance note: Do not use in humans or for diagnostic purposes.

Physical Properties

Item-specific 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.

Literature/computational values (not assigned to this item without confirmation):

• Boiling point, melting point, density, refractive index, logP, pKa, and solubility are not available from the provided data. Do not assume these values; consult the CoA/SDS or measure experimentally.

General guidance for small-molecule screening compounds:

• Solubility: Many screening library compounds are supplied as solids designed to be reconstituted in DMSO at 10–50 mM stock, then diluted into assay buffer (final DMSO typically ≤0.5–1% v/v). Actual solubility for this item is unknown.
• Polymorphism: If crystalline, polymorph form can affect dissolution rate; verify via DSC/PXRD when relevant.
• Hygroscopicity/photolability: This item requires protection from light per product data; hygroscopicity is not specified. Work under subdued light and close containers promptly.
• Salt/base form: If the compound exists as a free base/acid or a salt, pH-dependent solubility may vary substantially; verify exact form on the label/CoA before preparing aqueous stocks.

Quality and Grades

Item-specific Product Data:

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

Interpretation and guidance:

• For screening compounds like this SKU, vendors typically supply material meeting research-grade purity, often ≥95% by HPLC/UPLC with supporting chromatograms and identity confirmation by MS/1H NMR. However, no specific grade is provided here—consult the CoA to confirm.
• What to check on the CoA/Spec Sheet:
  • Purity method and threshold (e.g., HPLC area %, orthogonal LC methods if available).
  • Identity: HRMS/ESI-MS, 1H/13C NMR, and where relevant, elemental analysis.
  • Residual solvents and water content (Karl Fischer) if your application is sensitive.
  • Counterion content if supplied as a salt; stoichiometry for hydrates/solvates.
• Stabilizers: None are listed for this item. If stabilizers or antioxidants are present in other lots, they should be disclosed on the CoA.
• Batch-to-batch considerations:
  • Maintain a copy of the exact lot CoA used for screening to support data reproducibility and regulatory documentation in follow-up studies.

Reaction and Applications

Manufacturer Applications (verbatim): Not provided.

Contextual guidance for this product category:

• This SKU is listed under small molecules/compound libraries and is intended for research use, typically in biochemical or cellular screening rather than as a synthetic reagent. No reaction chemistry use-cases are specified for this item.

General research applications for library compounds (not item-specific):

• In vitro biochemical assays: Enzyme activity or binding assays using serial dilutions from DMSO stocks; monitor dose–response and derive IC50/EC50 values when appropriate.
• Cellular assays: Phenotypic screening or pathway modulation; ensure permeability and cytotoxicity controls.
• Orthogonal confirmation: Employ multiple assay formats (e.g., fluorometric vs. LC–MS readouts) to mitigate interference.
• Selectivity profiling: Test against panels of related targets to establish specificity. For cholinesterase-related work, one would typically compare BChE vs AChE activity; however, no target for this item is confirmed in the provided data.

Practical tips:

• Use fresh aliquots to avoid freeze–thaw degradation.
• Include DMSO-only vehicle controls and, where relevant, positive control reference compounds from literature.
• Validate stock concentration by quantitative NMR or UV if chromophore known; for this item, chromophore characteristics are not provided.

Reaction Conditions

Not typically applicable: This SKU is sold as a finished small molecule for research, not as a reagent to promote chemical reactions. No reaction conditions are specified for its use.

General notes for medicinal chemistry optimization (not item-specific):

• If you plan to prepare structural analogs, standard conditions for common transformations may apply, e.g.:
  • Amide coupling: HATU or EDCI, DIPEA, DMF/DMA/DCM, 0–25°C, 1–16 h.
  • Suzuki–Miyaura: Pd(dppf)Cl2 or Pd(PPh3)4, K2CO3/Cs2CO3, dioxane/H2O or toluene/EtOH/H2O, 50–100°C.
  • Buchwald–Hartwig amination: Pd2(dba)3 + BrettPhos/XPhos, NaOtBu, toluene/dioxane, 60–110°C.
• These are literature-general conditions and are not specific to this item. Select conditions based on the actual functional groups present once the structure is confirmed.

Safety and Handling

Authoritative safety information must be taken from the SDS. The following summarizes what is known from the product data and provides general laboratory precautions.

Item-specific Product Data:

• GHS classification: Not specified for this item; refer to CoA/Spec Sheet.
• Signal word / pictograms / H-statements: Not specified for this item; refer to CoA/Spec Sheet.
• Storage: Store at 2–8°C, protected from light.
• Shipping: Shipped on wet ice.

General laboratory precautions (not item-specific):

• PPE: Wear lab coat, safety glasses, and appropriate chemically resistant gloves (e.g., nitrile). Use a certified fume hood to avoid inhalation of dust/aerosols.
• Handling: Avoid light exposure during handling; keep container closed when not in use. Minimize repeated freeze–thaw of solutions.
• Incompatibilities: Unknown for this item. As a conservative practice, avoid strong oxidizers and strong acids/bases until compatibility is confirmed.
• First aid (general): If skin contact occurs, wash with soap and water. If eye contact, rinse with water for several minutes and seek medical advice. If inhaled, move to fresh air. If ingested, rinse mouth and seek medical attention.
• Spill/cleanup: Absorb small spills with inert material, collect in suitable container for disposal. Decontaminate surfaces according to institutional procedures.
• Waste disposal: Dispose of as organic laboratory chemical waste in accordance with local regulations and your EH&S guidance.

Solvent Selection

Item-specific Product Data:

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

General guidance for small-molecule reconstitution and assay use (not item-specific):

• Primary stock solvent: DMSO is commonly used for discovery compounds to prepare 10–50 mM stocks. Verify solubility visually and by analytical HPLC where possible.
• Aqueous dilution: Dilute DMSO stocks into assay buffer with vigorous mixing to minimize precipitation. Keep final DMSO ≤0.5–1% v/v unless your assay tolerates more.
• Alternative solvents: If DMSO solubility is poor, consider DMF or ethanol for primary stocks, then titrate into buffer. Co-solvent systems (e.g., DMSO + PEG400 or DMSO + Tween-80 at low % v/v) can aid solubility; evaluate assay compatibility.
• pH influence: If the compound is ionizable, adjusting buffer pH can improve aqueous solubility; do not exceed the stability window of the molecule (unknown here—confirm via stability-indicating HPLC).

Quick comparison (general):

• DMSO: highest solvating power for diverse chemotypes; broadly assay-compatible at low %.
• DMF: strong solvent; higher toxicity/odor; verify plastic compatibility.
• Ethanol: biocompatible at low %; lower solvating power than DMSO/DMF.
• Aqueous buffers: only if the compound is sufficiently polar/ionized; stability must be confirmed.

Storage and Reconstitution

Item-specific Product Data:

• Storage: Store at 2–8°C, protected from light.
• Shipping: Shipped on wet ice.

Item-specific details not provided:

• Physical form and appearance: Not specified for this item; refer to CoA/Spec Sheet.
• Solubility and recommended reconstitution solvent: Not specified for this item; refer to CoA/Spec Sheet.

General guidance (not item-specific):

• Upon receipt: Keep container closed and minimize light exposure. Allow to equilibrate to room temperature in the dark before opening to avoid condensation.
• Reconstitution: If supplied as a solid, prepare a concentrated stock (e.g., 10–50 mM) in dry DMSO unless the CoA suggests otherwise. Vortex and, if necessary, sonicate briefly. Verify clarity and lack of precipitate. If supplied in solution, note the solvent and concentration on the label and store per instructions.
• Aliquoting: Dispense single-use aliquots to avoid repeated freeze–thaw; store aliquots at 2–8°C protected from light, or at lower temperature if stability data support it.
• Stability: No stability window is provided for this item. Establish on-site stability by periodic HPLC assessment and avoid extended exposure to ambient light.
• Documentation: Record lot number, reconstitution solvent, concentration, and date of preparation to ensure traceability.

Structure and Identity

Brief overview: This item is listed as BChE-IN-17 with a defined CAS but no structural identifiers provided in the product data.

• Item-specific Product Data:

  • CAS: 2425632-57-9
  • 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 description (general note):

  • No 2D/functional group annotation can be provided without a structure. If you have the CoA or a published structure for CAS 2425632-57-9, typical details to capture include ring systems, heteroatoms, H-bond donors/acceptors, ionizable centers, and stereocenters.

• Informatics readiness:

  • Provide SMILES/InChIKey to enable registration in ELNs, inventory, and screening databases.
  • If multiple stereoisomers or salt forms exist in literature, ensure the exact form matches this SKU before computational use.

Synthetic Utility

This product is intended as a research compound for screening and is not positioned as a synthetic reagent or building block in the catalog entry.

Guidance (general, not item-specific):

• If you aim to synthesize analogs for SAR, obtain or elucidate the structure (via CoA or literature for CAS 2425632-57-9) and identify modular vectors amenable to diversification (e.g., amide, sulfonamide, ether, aniline, or heteroaryl linkages).
• Retrosynthesis typically targets convergent assembly using robust cross-couplings (Suzuki–Miyaura, Buchwald–Hartwig) or amide couplings (HATU/EDC). Protecting group strategy and late-stage diversification can accelerate SAR.
• Analytical controls: Use LC–MS and NMR to confirm identity/purity for each analogue; establish stability-indicating methods if the chemotype is prone to hydrolysis or photodegradation.

Because no functional groups or scaffold information are provided, no compound-specific synthetic transformations can be recommended here.

Target Specificity

Only include target specificity when provided in the product data. For this SKU, no validated target, isoform selectivity, or potency data are provided.

• Target/epitope: Not specified for this item; refer to CoA/Spec Sheet.
• Species reactivity: Not specified for this item; refer to CoA/Spec Sheet.
• Mechanism of action: Not specified for this item; refer to CoA/Spec Sheet.

Note: The product name suggests a possible association with butyrylcholinesterase; however, this is not confirmed in the provided data and should not be cited as a specification without supporting documentation.

Foire aux questions

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C, protected from light. The material is light-sensitive — keep it in its original opaque or amber container.

How is this product shipped?

This product ships chilled on wet ice. 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 2425632-57-9, the molecular formula is C23H23BrN2O4S2, and the molecular weight is 535.47 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.