Ethacizine hydrochloride - Moligand™, 10 mM in DMSO , CAS No.57530-40-2

CAS: 57530-40-2 Cat. No.: E1496369 Formula: C₂₂H₂₈ClN₃O₃S Molecular Weight: 449.99 PubChem CID: 3044577

GRADE & PURITY Moligand™, 10 mM in DMSO

Storage

Desiccated,Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Ethacizine hydrochloride (Ethacizin; NIK-244) is a longer-lasting Class Ic antiarrhythmic agent than Flecainide. Ethacizine hydrochloride (Ethacizin; NIK-244) inhibits the depolarizing current responsible for the intraatrial and His-Purkinje-ventricular conduction.

Specifications

Specifications & Purity

Moligand™, 10 mM in DMSO

Storage

Desiccated,Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Grade

Moligand™

Action Type

INHIBITOR

Names and Identifiers

• Isomeric SMILES: CCN(CC)CCC(=O)N1C2=CC=CC=C2SC3=C1C=C(C=C3)NC(=O)OCC.Cl
• Alternate CAS: 57530-40-2
• PubChem CID: 3044577
• Molecular Weight: 449.99

Application Protocols

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

General guidance for small-molecule screening (context, not item-specific):

• Stock solution: Prepare 10–50 mM in anhydrous DMSO. Vortex, sonicate if needed, and filter through 0.22 µm PTFE/nylon if particulate persists (confirm recovery).
• Aliquoting: Dispense into single-use micro-aliquots (e.g., 10–50 µL) in amber tubes/plates to avoid repeated freeze–thaw.
• Working solutions: Dilute into assay buffer to the desired final concentration, keeping DMSO at validated levels (commonly ≤0.5–1% v/v). Mix thoroughly to prevent local precipitation.
• Controls: Include vehicle-only wells and, where relevant, orthogonal positive controls to benchmark assay performance.
• Stability checks: For longer assays, confirm stability by LC–MS at endpoint or by pre-/post-assay potency comparison.

For chromatography/quantitation:

• LC–MS mobile phase: Water/ACN with volatile acid (e.g., 0.1% formic acid or FA/ammonium formate buffers) typically supports robust ionization of cationic analytes.

Please consult the CoA/Spec Sheet for any item-specific recommendations if available.

Biological Roles

For research use only (non-clinical). Item-specific target and mode-of-action details are not provided in the product data.

General literature context:

• Ethacizine is described in the scientific literature as a small-molecule with activity in excitable tissue research, historically studied in the context of cardiac electrophysiology. Such molecules are often investigated as modulators of voltage-gated ion channels in vitro.
• The hydrochloride salt form facilitates aqueous handling and reproducible dosing in biological assays due to its defined protonation state.

Practical considerations for lab studies:

• Stock preparation: DMSO stocks (e.g., 10–50 mM) are commonly employed, then diluted into physiological buffers. Maintain low final DMSO to protect sensitive cell systems.
• Adsorption and carryover: Cationic, aromatic amines can adsorb to plastics or filters; confirm recovery in your assay system and pre-condition plastics if needed.
• Controls: Include vehicle and pH controls; ionizable compounds can perturb buffer capacity at high micromolar concentrations.

Data needs for your study:

• If you require confirmed target engagement, binding constants, or electrophysiological parameters, acquire or generate data under your specific conditions. None are specified for this item; refer to primary literature and verify in-house.

Buffer Applications

This product is not a buffering agent by design. However, practical notes for preparing assay-ready solutions are provided for convenience.

• pH considerations: As a hydrochloride salt of a basic amine, aqueous solutions are typically acidic. Large additions to weakly buffered media can shift pH; adjust assay buffer strength accordingly.
• Preparation workflow (general guidance):
  1. Prepare a concentrated DMSO stock solution under dry conditions.
  2. Dilute the stock into pre-warmed assay buffer with vigorous mixing to avoid local supersaturation.
  3. Keep final DMSO at or below assay-validated thresholds (commonly ≤1–2% v/v).
• Compatible buffers (typical for small-molecule assays): Phosphate-buffered saline (PBS), HEPES, MOPS, or Tris (note that high pH Tris may partially free-base the amine and reduce apparent solubility).
• Filtration: If sterile solutions are required, use low-protein-binding, hydrophilic 0.22 µm filters; confirm compound recovery to mitigate adsorption losses.

Item-specific buffer recipes, pKa, or pH-solubility profiles are not provided for this listing. For critical applications, perform a small-scale pH solubility screen and consult the CoA/Spec Sheet.

Green Alternatives

Green chemistry considerations here focus on solvent choices for solution preparation and analytics, since the compound itself is fixed.

• Preferred vehicles for stocks and dilutions (context):
  • Use water or aqueous buffers whenever feasible; this minimizes VOC use and waste. Adjust pH only within assay-compatible limits to avoid free-base precipitation.
  • If an organic cosolvent is needed, start with ethanol (less toxic, bio-derived options available) before resorting to DMSO or acetonitrile, provided solubility and assay tolerance are sufficient.

Comparison of common vehicles (general):

• Water/buffer: Greenest option; may limit maximum concentration and stability if the compound hydrolyzes or is light/moisture sensitive.
• Ethanol: Renewable routes available; higher volatility facilitates removal; sometimes lower solubility than DMSO.
• DMSO: Excellent solvency and freeze–thaw stability but problematic in waste streams; use at minimal effective percentage.
• Acetonitrile/MeOH for LC: Necessary for performance; minimize volumes, use UHPLC to reduce solvent consumption, and implement solvent recycling where possible.

Operational green tips:

• Prepare small, use-driven aliquots to reduce discard of expired solutions.
• Employ microscale assays to cut solvent volumes.
• Consolidate analytical runs and use shorter columns with fine particles to decrease mobile phase usage.

Item-specific green metrics (e.g., biodegradability, life-cycle data) are not available for this listing; consult institutional sustainability guidelines for solvent management.

Pharmaceutical Uses

No clinical or therapeutic claims are made. For research use only.

Formulation and analytical roles in a pharmaceutical R&D context (general):

• Reference standard: Can be used to develop and validate analytical methods (e.g., HPLC/LC–MS) for purity, stability-indicating assays, or impurity profiling, provided lot-specific purity and identity are established via CoA.
• Pre-formulation studies: As an amine hydrochloride, it provides a defined salt form for solubility, stability, and permeability screens in discovery settings.
• Solid-state characterization: Salt form aids in crystallographic, thermal (DSC/TGA), and hygroscopicity assessments, which can inform broader salt-selection studies for analogs.
• Excipient compatibility screening: Evaluate interactions with common excipients (lactose, MCC, PVP, HPMC) under ICH stress conditions; not item-specific but typical for cationic small molecules.

Regulatory/compendial status:

• No pharmacopeial monograph or regulatory listing is provided in this product data. Any use beyond basic research requires independent qualification.

For cGMP, GLP, or regulated workflows, request comprehensive documentation (CoA, impurity profile, residual solvents, water content) and consider additional qualification under your quality system.

Physical Properties

Item-specific physical constants are not listed in the current 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.
• Melting point: Not specified for this item; refer to CoA/Spec Sheet.
• Boiling point: Not applicable for a salt under standard conditions (decomposes) — item-specific value not provided.
• Density: Not specified for this item; refer to CoA/Spec Sheet.
• Refractive index: Not applicable to solids; not specified.
• Water content/LOD: Not specified for this item; refer to CoA/Spec Sheet.
• Solubility: Not specified for this item; refer to CoA/Spec Sheet.

General expectations for amine hydrochloride salts (literature/context, not item specs):

• Solubility: Hydrochloride salts of tertiary amines are often readily soluble in water and polar protic solvents; they typically dissolve well in DMSO and methanol; solubility in nonpolar solvents is usually poor.
• Hygroscopicity: Many amine HCl salts are hygroscopic and can absorb moisture from air, potentially altering mass and concentration if not handled quickly in a dry environment.
• pH behavior: Aqueous solutions are typically acidic due to the protonated amine and chloride counterion; pH can influence ionization and partitioning behavior.

If precise constants (mp, solubility, logP/logD, pKa) are critical for your workflow, please request the Certificate of Analysis or technical data sheet for this specific lot.

Quality & Grades

• Grade/Purity: Moligand™

What Moligand™ signifies (program-level information):

• Moligand compounds are curated small molecules intended for discovery biology, ligand screening, and chemical probe development. Emphasis is typically placed on identity verification and suitability for high-throughput screening or hit-validation workflows.

Implications for this item:

• Identity and consistency: Each lot is expected to be qualified to meet Moligand program acceptance criteria. Exact acceptance tests and tolerances are defined in the internal spec; for item-specific metrics (e.g., purity by HPLC, residual solvents), see the CoA/Spec Sheet.
• Spectral data: NMR/MS or equivalent orthogonal identity data are typically maintained. Request supporting documentation if needed for regulatory or publication purposes.
• Stabilizers/additives: Not specified for this item; refer to CoA/Spec Sheet.

Selecting this grade:

• Recommended for: assay development, SAR exploration, reference standard preparation, and mechanistic biochemical studies where reliable small-molecule identity and performance are required.
• Not intended for: clinical or diagnostic use in humans or animals. Research use only.

If your application requires defined assay-related attributes (e.g., LC-MS purity thresholds, salt form confirmation, water content), please request the lot-specific CoA prior to use.

Reaction & Applications

This product is positioned primarily as a bioactive small molecule for research (Moligand program) rather than as a general synthetic reagent.

Research applications (general, literature-level context):

• Ligand and probe studies: Ethacizine has been described in the literature as a small-molecule modulator in electrophysiological contexts. As the hydrochloride salt, it is well-suited for in vitro assays, binding studies, and reference standard use.
• Analytical reference: Can serve as a system suitability or reference standard in method development (e.g., LC–MS quantification), once purity and identity are verified for the lot in hand.
• Chemical biology: Useful in target validation workflows, concentration–response profiling, and mechanistic assays where ionizable amine-containing ligands are appropriate.

Not typically used as a reagent in synthetic transformations:

• Because it is a fully elaborated bioactive, it is generally not employed as a building block or catalyst. If transformations are attempted (derivatization for SAR), they should be guided by literature procedures specific to the ethacizine scaffold.

Practical tips for assay use:

• Prepare concentrated DMSO stocks under dry conditions; aliquot to avoid freeze–thaw.
• Verify exact concentration by UV-Vis only if an extinction coefficient is known; otherwise rely on gravimetric preparation with desiccated solid and confirm by LC–MS when needed.
• Include vehicle controls to account for DMSO or pH effects in biological assays.

Reaction Conditions

This product is not positioned as a reagent for synthetic reactions; therefore, there are no item-specific reaction condition recommendations.

General context for handling in solution (assay preparation):

• Solvents: DMSO for concentrated stocks; water or buffered saline for working solutions. Alcohols (MeOH/EtOH) can assist dissolution prior to aqueous dilution.
• Temperature: Room temperature dissolution is typically adequate; mild warming (≤40 °C) and sonication can aid dissolution when needed. Avoid prolonged heating of aqueous solutions unless stability is confirmed.
• Light and air: Store solutions protected from light and air exposure to minimize potential degradation; flush headspace with inert gas if long-term storage of solutions is unavoidable.
• Concentration ranges: Screening stocks commonly 10–50 mM in DMSO; working assay concentrations typically in the nM–µM range depending on the biological system (user to determine; not specified for this item).

For any synthetic or derivatization chemistry, consult literature procedures tailored to the ethacizine scaffold; no generalized reaction conditions are endorsed for this item.

Safety & Handling

Hazard classification details are not provided in the current listing; consult the SDS for authoritative information.

• GHS classification: Not specified for this item; refer to SDS.
• Signal word / H-statements / pictograms: Not specified for this item; refer to SDS.

General laboratory safety guidance for small-molecule amine hydrochloride salts (context, not item-specific):

• PPE: Wear lab coat, safety glasses, and appropriate chemical-resistant gloves (e.g., nitrile). Handle powders in a fume hood to avoid inhalation of dust.
• Incompatibilities: Avoid strong bases (which can liberate the free base and potentially noxious amine vapors), strong oxidizers, and moisture. Keep away from reactive acylating/alkylating agents unless under controlled synthetic conditions.
• Hygroscopicity: Many amine HCl salts are moisture sensitive. Work quickly, cap tightly, and store desiccated to maintain material integrity and accurate massing.
• First aid (general): In case of skin or eye contact, rinse with plenty of water for 15 minutes and seek medical advice. If inhaled, move to fresh air; if swallowed, rinse mouth and seek medical attention. Always follow your institution’s emergency procedures.
• Spill response: Avoid dust generation. Sweep up using dampened disposable towels or HEPA-filtered vacuum. Dispose of waste according to local regulations.

Always defer to the product-specific SDS and your institutional EHS guidance for final handling and disposal instructions.

Solvent Selection

Item-specific solubility data are not provided; guidance below is based on common behavior of tertiary amine hydrochloride salts and small-molecule screening compounds.

• Likely solvent classes (general):
  • Aqueous buffers: Frequently soluble due to cationic form; final pH may be mildly acidic.
  • Polar aprotic: DMSO is commonly used for high-concentration screening stocks (e.g., 10–50 mM), then diluted into assay buffers.
  • Alcohols: Methanol and ethanol often dissolve amine HCl salts; isopropanol may be less efficient.
  • Nonpolar: Poor solubility is typical in hydrocarbons and weakly polar solvents.

Practical selection tips:

• Screening stocks: Prepare a primary DMSO stock, then dilute into the assay medium while maintaining low final DMSO (≤1–2% v/v unless your assay supports more). Pre-warm and vortex/sonicate if needed.
• Aqueous work: If direct dissolution in water is sluggish, a small DMSO cosolvent (2–10%) or gentle warming can help. Avoid strong base during dissolution to prevent free-base liberation/precipitation.
• Analytical: For LC–MS, water/acetonitrile with 0.1% formic acid typically affords sharp peaks for cationic analytes; adjust mobile-phase pH to control retention.

Comparison (contextual):

• DMSO: Highest solvating power, excellent for long-term frozen stocks; not assay-friendly at high %.
• Water/buffer: Physiologically compatible; may limit maximum achievable concentration.
• Methanol/ethanol: Useful intermediates; volatile and assay-compatible at low %.

For measured solubility limits and compatibility with specific buffers, refer to the product CoA/Spec Sheet or perform a small-scale solubility screen.

Storage & Reconstitution

Item-specific conditions (from product data):

• Storage conditions: Desiccated, store at −80 °C.
• Shipping: Dry ice packs + cold packs.
• Research use note: For research use only.

Practical guidance:

• Solid handling: Allow container to equilibrate to room temperature in a desiccator before opening to prevent condensation. Reseal promptly under dry conditions.
• Long-term stability: Maintain at −80 °C, protected from moisture and light. For working inventory, consider a −20 °C secondary aliquot to minimize frequent −80 °C access.
• Reconstitution: Prepare concentrated stock solutions in anhydrous DMSO (typical 10–50 mM). Vortex/sonicate to dissolve. If aqueous solutions are required, dilute the DMSO stock into buffer with vigorous mixing; avoid strong bases that can generate the free base and reduce solubility.
• Aliquoting: Divide stock into single-use portions to avoid repeated freeze–thaw. Store solutions in tightly sealed, inert vials (glass recommended for long-term) with minimal headspace. Label with concentration, solvent, date, and lot.
• Freeze–thaw: Minimize cycles; if unavoidable, limit to ≤2–3 and verify integrity by LC–MS or potency check.

Any item-specific stability data (e.g., solution shelf-life, light sensitivity) are not provided; consult the CoA/Spec Sheet and confirm empirically under your use conditions.

Structure & Identity

Ethacizine hydrochloride is provided as a small-molecule research ligand in hydrochloride salt form. Item-specific identifiers are limited in the current listing.

• SKU: E1496369
• Product name: Ethacizine hydrochloride
• CAS: 57530-40-2
• Category: Small molecules and compound libraries (Moligand collection)

Item-specific identifiers (this product):

• 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.

General structural notes (literature-level, for context):

• Ethacizine is reported in the literature as a tertiary amine–containing small molecule formulated as its hydrochloride salt for improved handling and aqueous solubility. Hydrochloride salts of amines are typically crystalline, hygroscopic, and water-soluble.
• As a hydrochloride, the compound exists predominantly as a protonated cation paired with chloride anion under neutral conditions.

2D structure description (general, not item-specific):

• The hydrochloride form does not alter the covalent framework of the parent base; it adds a proton to a basic nitrogen and associates with Cl−. Typical features for such salts include one or more aromatic or heteroaromatic rings, an aliphatic amine side chain, and polar functionalities that support salt formation. Please consult the CoA/Spec Sheet for the exact structure depiction for this item.

Synthetic Utility

As supplied, Ethacizine hydrochloride is a finished small-molecule ligand and is not typically used as a synthetic building block or reagent.

General considerations (context, not item-specific):

• Derivatization for SAR: Researchers may modify the parent scaffold to probe structure–activity relationships. Typical transformations could include N-dealkylation/realkylation, amide/ester interconversions (if present), or aromatic substitutions, guided strictly by literature precedence for the ethacizine scaffold.
• Analytical derivatization: For trace analysis, formation of UV- or MS-enhancing derivatives can improve detection limits; applicability depends on available functional handles in the exact structure.
• Salt/base interconversion: Conversion between hydrochloride salt and the free base can be used to manipulate solubility and partitioning for purification or formulation studies; execute under anhydrous, controlled pH conditions to avoid decomposition.

If your goal is to use this compound as a synthon, consult primary literature specific to ethacizine chemistry and confirm functional groups and reactivity. No item-specific reactivity data are provided in this listing.

Target Specificity

Target/epitope information is not provided for this item.

• Target name/class: Not specified for this item; refer to CoA/Spec Sheet or primary literature.
• Species reactivity: Not applicable; this is a small molecule, not an antibody or protein reagent.
• Clone/isotype: Not applicable.

Note: Any discussion of molecular targets for Ethacizine hydrochloride in the literature should be independently verified under your experimental conditions. This listing does not include validated target-binding data.