BChE-IN-4 , CAS No.2304818-41-3

CAS: 2304818-41-3 Cat. No.: B1445737 Formula: C₂₄H₃₇N₃O Molecular Weight: 383.57

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

BChE-IN-4 is a potent and cross the blood-brain barrier BChE inhibitor. BChE-IN-4 attenuates learning and memory deficits caused by cholinergic deficit in mouse model. BChE-IN-4 has the potential for the research of alzheimer’s disease.

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Names and Identifiers

Molecular Weight

383.57

Application Protocols

Item-specific facts

• No tested applications, protocols, or recommended conditions are provided for this item in the product data.

Guidance

• Please refer to the CoA/Spec Sheet or contact Aladdin Scientific for any available protocol notes, assay setup details, or references specific to this product lot.
• Users should develop and validate their own protocols appropriate to their instrumentation and enzyme sources.

Biological Roles

General context (literature; not item-specific)

• Butyrylcholinesterase (BChE; EC 3.1.1.8) is a serine hydrolase that hydrolyzes choline esters, overlapping with acetylcholinesterase (AChE) but with broader substrate specificity. BChE is found in plasma and various tissues and participates in detoxification of esters and certain xenobiotics.
• Tool compounds targeting BChE are used to explore enzyme kinetics, substrate scope, active-site architecture, and to delineate physiological roles relative to AChE. Selective inhibitors facilitate partitioning BChE versus AChE contributions in complex systems.
• Inhibition modalities include reversible competitive, mixed, noncompetitive, and pseudo-irreversible (e.g., carbamates forming transient covalent adducts). Distinguishing the mode requires time-dependence studies and mechanistic analysis.
• Off-target considerations: Many cholinesterase-directed chemotypes can interact with other serine hydrolases or bind aromatically to unrelated proteins; broad profiling (e.g., activity-based protein profiling or panel enzymology) is advisable.

Item-specific status

• No biological role, potency, selectivity, or mechanism has been specified for this item. Do not assume BChE targeting, efficacy, or selectivity from the name alone; consult the CoA/Spec Sheet or associated technical note if available.

Buffer Applications

Item-specific facts

• No buffer preferences or assay conditions are specified for this item; refer to CoA/Spec Sheet.

General buffers for cholinesterase enzymology (literature guidance)

• Assay buffer: 50 mM phosphate buffer, pH 7.4–8.0, with 0.1% BSA to reduce nonspecific adsorption; 0.01–0.05% Tween-20 can aid solubilization of hydrophobic ligands.
• Ionic strength: 100–150 mM NaCl often stabilizes proteins and reduces aggregation.
• Cofactors/additives: 0.5–1% DMSO final is commonly tolerated; confirm with your enzyme source. Include EDTA only if compatible with enzyme source and substrate.
• Substrate systems: Ellman’s DTNB coupled assay with butyrylthiocholine is standard (monitor 412 nm). Alternative fluorogenic substrates can reduce interference from colored compounds.
• Controls: Vehicle-only, known inhibitor controls, and detergent controls are recommended to identify aggregation-based artifacts.

Practical notes

• Prepare buffers fresh, filter (0.22 µm) for optical consistency in kinetic readings, and equilibrate to assay temperature. When testing unknown solubility, pre-dilute compound into buffer with vigorous mixing to limit precipitation. These are literature-based suggestions and not item-specific specifications.

Green Alternatives

Context

• As a small-molecule library member used primarily in biochemical screening, the main environmental burdens arise from solvent use (DMSO/DMF) and single-use plastics. No item-specific green metrics are provided.

Greener practice suggestions (general, literature/practice)

• Solvent reduction: Prefer aqueous buffers with minimal DMSO (≤0.5% v/v) where assay tolerance allows. Avoid DMF/NMP unless necessary.
• Micro-scale workflows: Use low-volume plates (384/1536-well) and acoustic dispensing to reduce reagent and solvent consumption dramatically.
• Aqueous-first approach: If the compound tolerates it, prepare intermediate aqueous working solutions immediately before use to limit organic solvent carryover and waste.
• Waste management: Segregate DMSO-containing waste; capture organic rinses for proper disposal. Rinse tips with water before organic rinse when possible.
• Packaging: Retain vials for reuse/recycling per institutional programs; consolidate shipments to reduce cold-chain footprint.

Comparison of common solvents (general)

• DMSO: High solvency, low volatility; relatively benign but can transport solutes through skin—use PPE.
• Ethanol: Renewable feedstock and lower toxicity; limited solubilizing power for many discovery compounds.
• 2-Propanol/Acetonitrile: Useful for cleaning and LC; manage volatility and flammability risks. Select the least hazardous solvent that meets assay constraints while validating compound stability and performance.

Pharmaceutical Uses

Item-specific facts

• This product is designated for research use only. No pharmacopeial status, excipient role, or GMP suitability is specified.

General context (not item-specific, no therapeutic claims)

• Small-molecule cholinesterase ligands are commonly studied in early discovery to understand structure–activity relationships and enzyme selectivity. Compounds at this stage are used in screening, hit validation, and mechanistic assays, not for human or veterinary use.
• Formulation in research: DMSO stocks (10–50 mM) with subsequent dilution into buffered systems are typical for in vitro work. For in vivo research in animals, formulation strategies often involve co-solvent/surfactant systems; however, this item provides no guidance or authorization for such uses.

Compliance reminder

• Do not use in diagnostic procedures, clinical applications, or as an active pharmaceutical ingredient. For any regulated application, request documentation (CoA, TSE/BSE statements, residual solvent profile) and confirm suitability.

Physical Properties

Item-specific facts (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.
• Molecular formula: Not specified for this item; refer to CoA/Spec Sheet.
• BP/MP/Density/Refractive index/LogP/pKa/Solubility: Not specified for this item; refer to CoA/Spec Sheet.

General guidance for small-molecule library compounds (literature/practice)

• Solubility: Many screening compounds are supplied as solids formulated for dissolution in anhydrous DMSO at 10–50 mM (literature practice). Aqueous solubility after dilution into buffers often benefits from 0.1–1% DMSO final and gentle sonication.
• Ionization: If the compound contains a basic amine (common in cholinesterase ligands), pKa may fall in the 7–10 range; acidic motifs can lower aqueous solubility at neutral pH. Confirm with item-specific data before planning assays.
• Hygroscopicity: Some amine-rich solids can be hygroscopic; minimize atmospheric exposure during weighing.
• Polymorphism: Diverse library members may display multiple solid forms, affecting dissolution rate. Pre-wet with DMSO to accelerate dissolution.

Do not treat the above as specifications. For exact property values (melting point, purity, water content, residual solvents), consult the item’s CoA/Spec Sheet and SDS.

Quality & Grades

Item-specific facts (from Product Data)

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

Interpretation and expectations

• Library compounds are typically supplied with purity determined by HPLC/UPLC and identity confirmed by MS and/or NMR. Because no explicit grade is stated here, do not assume a particular analytical standard (e.g., ≥95% HPLC) without the CoA.
• UV profile and stabilizers: No stabilizers or UV-cutoff values are specified for this item. If UV detection is planned (kinetic assays, HPLC), review the CoA chromatogram for interference.
• Batch-to-batch documentation: The CoA should list purity method, solvent system, detection wavelength, and identity data (ESI-MS, HRMS, or NMR). Request impurity profiling if critical for SAR.

Practical guidance

• Perform incoming QC suited to your application: orthogonal purity check (2nd HPLC method), confirm mass, and, if needed, record 1H NMR in deuterated solvent compatible with the expected structure.
• For bioassays, prepare fresh DMSO stocks and filter-sterilize if sterility is required; avoid adsorption by using low-binding tubes.
• If your workflow requires specific grades (e.g., salt form control, counterion specs, residual solvent limits), contact us with your requirements so we can verify against the production lot.

Reaction & Applications

Scope for this item

• This product is offered as a research small molecule from a compound library, not as a synthetic reagent. No specific reactivity or transformation applications are provided in the product data.

General research applications (literature/practice, not item-specific)

• Enzymology: Compounds labeled as cholinesterase inhibitors are commonly evaluated in in vitro assays measuring butyrylcholinesterase (BChE) turnover of chromogenic substrates (e.g., Ellman’s reagent) to determine IC50, mode of inhibition, and kinetic parameters.
• Selectivity profiling: Parallel testing against acetylcholinesterase (AChE) and off-target esterases enables selectivity assessment. Counterscreens for assay interference (reactive thiols, redox cycling) are recommended.
• Mechanistic studies: Time-dependent inhibition, reversibility, and carbamylation potential can be probed by dilution-recovery or jump-dilution experiments and by pre-incubation protocols.
• Structural biology: When feasible, co-crystallization or cryo-EM with BChE can reveal binding modes. In absence of structure disclosure for this item, docking should be deferred until chemical identity is confirmed.

Practical tips

• Use fresh enzyme preparations, maintain consistent ionic strength and pH, and control organic cosolvent to ≤1% v/v. Include positive and negative controls and perform replicate dose–response curves across multiple days to confirm reproducibility. Note: None of the above implies specific potency or selectivity of this item; consult CoA/Spec Sheet for characterization data when available.

Reaction Conditions

Item-specific facts

• No synthetic reaction conditions are provided for this item.

General assay conditions for enzyme inhibition studies (literature, not item-specific)

• Temperature: 22–37°C depending on enzyme source; maintain constant temperature during kinetic reads.
• Buffer: 50 mM phosphate or Tris, pH 7.4–8.0; ionic strength 100–150 mM NaCl.
• Organic cosolvent: Keep DMSO ≤0.5–1% v/v in final assay volume unless enzyme tolerance is documented.
• Substrate: Butyrylthiocholine with DTNB (Ellman assay) is common; adjust substrate concentration around the Km for reliable mode-of-inhibition analysis.
• Pre-incubation: 5–30 min with enzyme can reveal time-dependent inhibition; for reversible inhibitors, immediate mixing may suffice.
• Data quality: Run technical triplicates, include inter-plate controls, and verify absence of compound interference at the detection wavelength.

Note

• These are literature-derived assay conditions presented as general guidance for cholinesterase enzymology. They are not specifications for this product and should be optimized for your specific enzyme preparation and instrumentation.

Safety & Handling

Item-specific facts (from Product Data)

• GHS Classification / Signal Word / H-statements / Pictograms: Not specified for this item; refer to SDS.
• Storage Conditions: Store at −20°C.
• Shipping: Ice chest + ice pads.
• Research Use: For research use only.

General safety guidance (not a substitute for SDS)

• Unknown hazard profile: Handle as a potentially bioactive small molecule. Avoid inhalation, ingestion, and skin/eye contact.
• PPE: Laboratory coat, safety glasses, and appropriate chemical-resistant gloves (e.g., nitrile). Use in a fume hood when weighing, dissolving, or aliquoting.
• First aid (overview): Skin/eye contact—rinse with water for ≥15 minutes and remove contaminated clothing; seek medical attention if irritation persists. Inhalation—move to fresh air; seek medical attention if symptoms occur. Ingestion—rinse mouth; seek medical attention.
• Incompatibilities: Until structure is known, avoid strong oxidizers and reducing agents; store away from strong acids/bases and sources of ignition. Keep container tightly closed, protected from light and moisture.
• Spill response: Absorb small spills with inert material (vermiculite), avoid dust formation, and dispose according to institutional chemical waste protocols.
• Waste: Collect solutions and solids as hazardous organic waste; do not discharge to drains. Always consult the official SDS for authoritative hazard, toxicology, and regulatory information.

Solvent Selection

Item-specific facts (from Product Data)

• No solvent or solubility information is specified for this item; refer to CoA/Spec Sheet.

General guidance for small-molecule tool compounds (literature/practice)

• Primary stock solvent: Anhydrous DMSO is the default for discovery compounds owing to broad solubilizing power and compatibility with enzymatic assays at ≤1% v/v in the final well.
• Alternative solvents: If DMSO is unsuitable, consider DMF or NMP (less preferred for biological systems), or volatile organics (MeOH, EtOH, acetonitrile) with immediate dilution into aqueous buffers. Validate assay tolerance to the chosen cosolvent.
• Aqueous dilution: Add compound stock into vigorously mixed buffer to minimize precipitation; keep final organic solvent ≤0.5–1% v/v for most enzyme assays.
• pH and ionization: If the structure contains basic centers, slightly acidic buffers can improve solubility; conversely, acidic motifs may benefit from mildly basic pH. Confirm stability versus pH before use.
• Adsorption control: Use low-binding plastics or siliconized glass, especially at sub-micromolar concentrations where nonspecific binding skews dose–response.

Quick comparison (general)

• DMSO: maximal solubility, good chemical stability; biological tolerance generally ≤1%.
• MeOH/EtOH: volatile, convenient, but more disruptive to some enzymes; limit to ≤0.5%.
• Acetonitrile: low viscosity, miscible; check enzyme compatibility. Choose based on your assay constraints and confirm with a small-scale solubility screen.

Storage & Reconstitution

Item-specific facts (from Product Data)

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

General handling and reconstitution guidance for small-molecule library compounds (not item-specific specifications)

• Upon receipt: Allow the sealed container to equilibrate to room temperature inside a desiccator before opening to avoid condensation.
• Reconstitution: If solid, dissolve in anhydrous DMSO to prepare a concentrated stock (e.g., 10–50 mM); if supplied as solution, verify concentration on the label/CoA. Use gentle vortexing and brief sonication to aid dissolution.
• Aliquoting: Prepare single-use aliquots in low-binding microtubes to minimize freeze–thaw cycles and adsorption. Clearly label concentration, date, and solvent.
• Storage of solutions: Keep DMSO stocks at −20°C or below, protected from light and moisture. Avoid repeated freeze–thaw; thaw quickly at room temperature, mix, and immediately return unused portions to −20°C.
• Stability: No item-specific stability data are provided. Prior to critical experiments, confirm integrity by analytical HPLC and MS after storage under your conditions.
• Aqueous working solutions: Prepare fresh on the day of use; maintain final organic cosolvent at assay-compatible levels (commonly ≤1% v/v). Filter if clarity is required for optical assays. Always defer to the CoA and SDS for item-specific guidance on concentration limits, stability, and incompatibilities.

Structure & Identity

Overview: BChE-IN-4 is listed as a small-molecule library compound intended for research use. Structural identifiers have not been provided in the product data.

Item-specific facts (from Product Data)

• SKU: B1445737
• Product Name: BChE-IN-4
• CAS: 2304818-41-3
• 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.
• Category: Small-molecule and compound library (小分子和化合物库)

General/literature context

• Naming suggests a putative butyrylcholinesterase (BChE) inhibitor series member; however, target assignment is not confirmed in this listing. Do not assume selectivity, potency, or chemotype without the specific characterization data for this lot.

Structural features (descriptive, generic guidance)

• Without a structure disclosure, ring systems, functional groups, and stereochemistry cannot be specified for this item. When the CoA/structure is available, summarize: heteroatoms (N/O/S), ionizable centers, aromaticity, chiral centers, and any warhead motifs if applicable.

2D structure (verbal description)

• Not available for this item; refer to CoA/Spec Sheet. When available, describe the scaffold (e.g., “trisubstituted aromatic core bearing carbamate and tertiary amine sidechain,” etc.).

Synthetic Utility

Scope

• This listing is for a library screening compound rather than a synthetic building block or reagent. No functional group information or reactivity is provided, so no item-specific synthetic transformations can be recommended.

General considerations (literature/practice)

• If the chemical structure becomes available, synthetic utility assessment would focus on: presence of handles for diversification (aryl halides, anilines, phenols, carboxylates), opportunities for late-stage functionalization, and stability toward common coupling conditions.
• Medicinal chemistry workflows often derivatize initial hits to explore SAR. Typical transformations include amide couplings, Buchwald–Hartwig aminations, Suzuki–Miyaura couplings, and carbamate/urea formation—contingent on available functional groups.

Practical guidance

• Without structural data, treat this item as a terminal tool compound for assays rather than a starting material. If you intend to use it as a synthetic intermediate, obtain the full structure and confirm compatibility with planned conditions (base/acid stability, redox sensitivity, protecting group strategy).

Target Specificity

Item-specific facts

• Target, epitope, species reactivity, and related specificity details are not provided for this item.

Statement of limitation

• Despite the product name suggesting a BChE-focused tool compound, no validated specificity or selectivity information is included in the product data. Do not infer target engagement, potency, or selectivity without consulting the CoA/Spec Sheet or associated technical documentation.

Frequently Asked 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 2304818-41-3, the molecular formula is C24H37N3O, and the molecular weight is 383.57 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.