Esaprazole - Moligand™,≥98% , CAS No.64204-55-3

CAS: 64204-55-3 Cat. No.: E1073502 Summenformel: C₁₂H₂₃N₃O Molekulargewicht: 225.34 PubChem CID: 68835

QUALITÄT & REINHEIT Moligand™, ≥98%

Synonyms

N-Cyclohexyl-2-(piperazin-1-yl)acetamide | DTXSID0046147

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Spezifikationen

Synonyme

N-Cyclohexyl-2-(piperazin-1-yl)acetamide | DTXSID0046147

Spezifikationen & Reinheit

Moligand™,≥98%

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Note

Moligand™

Reinheit

≥98%

Namen und Kennungen

Kanonisches Lächeln

C1CCC(CC1)NC(=O)CN2CCNCC2

IUPAC Name

N-cyclohexyl-2-piperazin-1-ylacetamide

InChIKey

RTFADALJKSFJDZ-UHFFFAOYSA-N

INCHI

1S/C12H23N3O/c16-12(10-15-8-6-13-7-9-15)14-11-4-2-1-3-5-11/h11,13H,1-10H2,(H,14,16)

Isomere SMILES

C1CCC(CC1)NC(=O)CN2CCNCC2

PubChem CID

68835

Molekulargewicht

225.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Ebene5 Amino acids and derivatives
          • Ebene6 Alpha amino acids and derivatives
            • Ebene7 Alpha amino acid amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid amides
• Alternative Parents: N-piperazineacetamides N-alkylpiperazines Trialkylamines Secondary carboxylic acid amides Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Alpha-amino acid amide - N-piperazineacetamide - N-alkylpiperazine - 1,4-diazinane - Piperazine - Carboxamide group - Secondary carboxylic acid amide - Tertiary amine - Tertiary aliphatic amine - Secondary aliphatic amine - Secondary amine - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Amine - Carbonyl group - Aliphatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemische und physikalische Eigenschaften

• Molekulargewicht: 225.330 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 225.184 Da
• Monoisotopic Mass: 225.184 Da
• Topological Polar Surface Area: 44.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 220.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Application Protocols

Below are general, non-validated procedures appropriate for small-molecule Moligand-grade compounds. Adjust to your molecule and assay; consult the CoA/Spec Sheet for item-specific parameters.

1. DMSO stock preparation (typical for screening)

• Warm compound and solvent to room temperature in a desiccated environment.
• Weigh appropriate mass quickly to minimize moisture uptake.
• Dissolve in anhydrous DMSO to 10–50 mM. Vortex and, if needed, sonicate gently. Avoid heating unless stability is confirmed.
• Optional: 0.2 µm PTFE filter prior to biological assays.
• Aliquot into amber, low-bind tubes; store at −20 °C. Record exact concentration and date.

2. Assay dosing

• Thaw an aliquot on ice or at room temperature; avoid repeated freeze–thaw.
• Dilute into assay buffer to the desired concentration keeping final DMSO ≤0.5–1% v/v (or per assay tolerance).
• Inspect for precipitation; if cloudy, reduce concentration, increase dilution steps, or adjust solvent content within assay limits.

3. LC–MS method setup (research only)

• Mobile phase: Water (0.1% formic acid) / Acetonitrile (0.1% formic acid) gradient.
• Column: C18, 2.1 × 50 mm, 1.7–3 µm.
• Injection: 1–5 µL of 0.1 mg/mL solution in 50:50 ACN:H2O. Detect by ESI+ and/or ESI− depending on functional groups (verify via CoA).

These are general guidelines; optimize for your compound and platform.

Biological Roles

Item-specific biological roles, targets, or pathways are not provided in the Product Data. No biological function or mechanism should be inferred without primary data.

• Target specificity and mode of action: Not specified for this item; refer to CoA/Spec Sheet and primary literature if applicable.
• Cellular/organismal pathways: Not specified for this item; do not assume involvement in particular signaling or metabolic pathways.

Research-context notes (general):

• As a Moligand-grade compound, the product may be used as a research ligand in biochemical and biophysical assays to explore binding interactions. Any observed activity is context-dependent and must be empirically established under your assay conditions.
• When profiling putative activity, apply controls for aggregation and nonspecific effects (e.g., detergent-sensitivity tests, counter-screens, orthogonal readouts) to confirm genuine target engagement.

Compliance note:

• For research use only. Not intended for diagnostic, therapeutic, or in vivo applications.

Buffer Applications

This item is a small-molecule research ligand and is not a buffering agent. As such, it is not typically used to prepare buffer systems or maintain pH.

• If formulating assay media containing this compound, select an appropriate biological buffer (e.g., HEPES, PBS, Tris) based on your target and readout. Ensure the buffer does not chemically interact with or degrade the ligand.
• Keep the final concentration of organic co-solvent (e.g., DMSO or ethanol) within assay-tolerant limits (commonly ≤0.5–1% v/v) and pre-equilibrate the buffer to experimental temperature before dosing to reduce precipitation risk.

Green Alternatives

Where feasible, implement greener practices around handling and use of small-molecule ligands. While the molecule itself is fixed, solvent and process choices offer sustainability levers.

General guidance:

• Prefer water or aqueous buffers when compatible with solubility and assay performance.
• Minimize DMSO concentration in assays (≤0.5–1% v/v) to reduce environmental load and potential biological artifacts.
• Use microscale formats (low volumes, 384–1536-well plates) to reduce solvent consumption.
• Consolidate analytical runs and apply walk-up LC–MS with short gradients to reduce waste.

Solvent comparison for stock/assay preparation (general):

| Option | Greenness | Pros | Cons | |---|---|---|---| | Water/buffer | Highest | Non-toxic, minimal waste | Limited solubility for hydrophobes | | Ethanol | Better | Biodegradable, low toxicity | Lower solvency vs DMSO; assay limits | | 2-Propanol | Moderate | Good evaporation | Protein denaturation risk | | DMSO | Moderate–low | Excellent solvency, stable stocks | Hygroscopic; biological effects; disposal burden | | PEG 400 (small %) | Moderate | Solubilization aid | Viscous; may affect assays |

Operational improvements:

• Use closed, reusable glassware for weighing and solution prep to limit single-use plastics.
• Employ solvent recovery where possible for method development (HPLC/flash) stages.
• Right-size orders to minimize expiry and waste, given −20 °C storage and potential stability limits.

Pharmaceutical Uses

No pharmacopeial status or excipient role is provided in the Product Data. This product is supplied strictly for research use only and is not intended for human or veterinary use.

Research and development context (general):

• May serve as a small-molecule reference in pre-formulation, analytical method development, or forced-degradation studies performed in a research setting. Any such work should be guided by internal SOPs and the compound’s confirmed identity and purity from the CoA.
• For chromatography method development (research only), assess detector linearity, retention behavior, and stability across pH 2–9 and common mobile phases (ACN/H2O or MeOH/H2O with volatile buffers). Exact UV/fluorescence characteristics are Not specified for this item; refer to CoA/Spec Sheet or determine empirically.

Regulatory note:

• Not a GMP material. No claims regarding clinical efficacy, safety, or therapeutic use are made or implied.

Physical Properties

Item-specific physico-chemical specifications are not provided in the Product Data. Do not assume; consult the CoA/Spec Sheet.

• 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.
• Melting point (literature, if applicable): Not specified for this item.
• Boiling point (literature, if applicable): Not specified for this item.
• Density: Not specified for this item; refer to CoA/Spec Sheet.
• Solubility: Not specified for this item; refer to CoA/Spec Sheet. General screening practice: prepare a 10–50 mM DMSO stock, then dilute into assay buffer to ≤1% v/v DMSO.
• Partition coefficient/logP (literature/computed): Not specified for this item.
• pKa (literature/computed): Not specified for this item.
• Refractive index/UV cutoff: Not specified for this item; refer to CoA/Spec Sheet.

Practical notes (general):

• For poorly aqueous-soluble ligands, co-solvent strategies include DMSO, DMF, ethanol, or aqueous buffer containing 0.5–1% v/v co-solvent and 0.01–0.05% nonionic surfactant (e.g., Tween-20) if biocompatible with the assay.
• Pre-screen solubility by nephelometry or visual inspection after serial dilution to mitigate aggregation/precipitation artifacts in biochemical assays.

Quality and Grades

• Grade: Moligand™ (item-specific). Moligand-grade materials are intended for discovery research, screening, and chemical biology applications where consistent identity and high assay utility are prioritized. Typical emphases include identity confirmation (NMR/MS), purity suitable for screening, and stability under recommended storage. Specific acceptance criteria (e.g., purity %, residual solvents, water content) are Not specified for this item; refer to CoA/Spec Sheet.

What Moligand-grade implies (general):

• Intended use: In vitro research, target engagement studies, biochemical and biophysical assays, and as a small-molecule control/ligand. Not for human or animal use.
• Analytical QC: Identity by spectroscopic methods (e.g., 1H NMR, HRMS) and purity by HPLC/UPLC are typical for this grade; exact methods and thresholds are item-specific—consult the CoA.
• Stabilizers: Not specified for this item; refer to CoA/Spec Sheet. If none are present, minimize exposure to heat, light, and moisture.
• Trace specifications (metals, residual solvents, peroxide, UV cutoff): Not specified for this item; refer to CoA/Spec Sheet.

Recommendations:

• Verify the lot-specific purity before quantitative biology or medicinal chemistry profiling. If necessary, perform a brief final polish (e.g., prep-HPLC) to meet your internal thresholds.
• For LC–MS quantitation, use the CoA to set ion transitions/retention times; consider obtaining an isotopically labeled internal standard if available.

Reaction and Applications

Primary value: Moligand-grade small molecule for discovery research. The product is not primarily intended as a synthetic reagent but as a ligand/control in chemical biology and screening.

Applications (general, research use only):

• Biochemical/biophysical assays: Use as a test ligand in enzyme or receptor binding assays (e.g., SPR, ITC, MST), target engagement (CETSA/thermal shift), or functional inhibition/activation assays, as appropriate to your target. Confirm activity and mechanism experimentally.
• Structural biology: Potential use as a co-crystallization or soaking ligand for protein–ligand complex determination (X-ray crystallography, cryo-EM with ligands, or NMR). Ensure optimal ligand solubility and occupancy; screen concentrations and soak times.
• Analytical reference: Possible use as an external standard for method development in LC–MS or HPLC if a validated reference is unavailable—verify identity/purity and detector response.
• Cheminformatics: Docking, pharmacophore generation, similarity searches, and ADME property prediction. Retrieve a definitive structure from the CoA before modeling.

Practical tips:

• Prepare concentrated DMSO stocks, then titrate into assay buffer to minimize precipitation; verify clear solutions by visual check or nephelometry.
• Minimize freeze–thaw cycles to maintain integrity; aliquot stocks at first use.
• If the ligand is sparingly soluble, consider pH adjustment within assay constraints (for ionizable compounds). Confirm that such adjustments are appropriate based on the compound’s pKa (not provided here).

Reaction Conditions

Typical reaction conditions are not applicable because this product is supplied as a research ligand rather than a synthetic reagent. No item-specific reactivity or transformation data are provided.

If conducting ancillary studies (general, literature-style guidance):

• Stability assays: Evaluate compound stability in relevant media (buffer pH 5–8, 25–37 °C) and in common stock solvents (DMSO, ethanol) over time. Use LC–MS to quantify degradation.
• Photostability: If aromatic or conjugated (unknown here), test under ambient vs protected light to determine handling needs; store in amber vials if sensitivity is detected.
• Forced degradation (analytical method development): Challenge with acid/base, oxidative (H2O2), and thermal stress at small scale to develop stability-indicating methods. Exercise caution—perform only with proper controls and PPE.

All such conditions should be determined empirically for your application; no specific temperatures, catalysts, or yields are available for this item.

Safety and Handling

Safety data in the Product Data are incomplete. Always consult the SDS for authoritative information before use.

• GHS Classification: Not specified for this item; refer to SDS.
• Signal Word / H-statements / Pictograms: Not specified for this item; refer to SDS.
• Storage Conditions (item-specific): Store at −20 °C (per Product Data). Avoid frequent freeze–thaw by aliquoting upon receipt.
• Shipping Condition (item-specific): Shipped in ice chest with ice pads.

General laboratory precautions (good practice):

• PPE: Lab coat, safety glasses, and appropriate chemically resistant gloves (e.g., nitrile). Handle powders in a fume hood to avoid inhalation.
• Incompatibilities: Unknown for this item; as a precaution, keep away from strong oxidizers/acids/bases until specific compatibility is confirmed by SDS/CoA.
• Hygiene: Avoid contact with skin/eyes; wash thoroughly after handling. Do not pipette by mouth. Prevent aerosolization when weighing.
• First aid (overview; see SDS for details): Eye/skin contact—rinse with water for ≥15 min; remove contaminated clothing. Inhalation—move to fresh air. Ingestion—rinse mouth; seek medical attention.
• Spill response: For small spills, dampen to prevent dust and absorb with inert material. Dispose of waste per institutional and local regulations.
• Environmental: Prevent release to drains and the environment pending ecotoxicity information.

Note: Some drug-like ligands can be bioactive at low concentrations. Use containment and minimize exposure even when hazards are not fully characterized.

Solvent Selection

Because item-specific solubility data are not provided, select solvents empirically while considering your downstream application.

• Primary stock solvent (general practice):
  • DMSO (anhydrous) is commonly used to prepare 10–50 mM stocks for drug-like ligands; filter-sterilize if required for cell-free biophysical assays. Protect from moisture to maintain accurate concentration.
• Alternative solvents (as needed):
  • DMF or NMP for highly lipophilic compounds (ensure compatibility with assay components).
  • Ethanol or isopropanol for biochemical assays tolerating alcohols; maximal final v/v typically ≤1%.
  • Aqueous buffers with co-solvent (0.5–1% DMSO/EtOH) and gentle heating/sonication for marginal solubility.
• Polarity/miscibility: Not specified for this item; refer to CoA/Spec Sheet. If performing formulation research, determine kinetic vs thermodynamic solubility, and screen pH 3–9 for ionizable chemotypes.

Selection considerations:

• Assay compatibility: Confirm that solvent does not interfere with target readout (e.g., fluorescence quenching, enzyme inhibition, or destabilizing proteins).
• Adsorptive losses: Hydrophobic ligands may adsorb to plastics; use low-bind plastics or glass vials, and add inert carrier (e.g., 0.1% BSA) if compatible.
• Light and oxidative sensitivity: If the compound is light/air sensitive (not specified), prepare and store stocks under inert atmosphere in amber vials.

Comparison (general):

• DMSO: Highest solvency, broad compatibility; hygroscopic and can affect biological systems above 0.5–1% v/v.
• Ethanol: Lower solvency, good volatility; limited tolerance in certain assays.
• Aqueous buffer: Biocompatible but solubility-limited for many hydrophobes.

Storage and Reconstitution

Item-specific storage conditions are provided; other details are not specified and should be confirmed on the CoA/Spec Sheet.

• Storage (item-specific): Store at −20 °C.
• Shipping (item-specific): Shipped in ice chest with ice pads.
• Protect from: Not specified for this item; as good practice, protect from moisture, heat, and light until stability is known.

Reconstitution (general guidance for small molecules):

• Prepare concentrated stock solutions in anhydrous DMSO (typical 10–50 mM) or another suitable solvent verified for solubility and assay compatibility.
• Filter sterilization (0.2 µm PTFE) may be used for cell-free assay stocks; avoid aqueous sterile filtration if solubility is low.
• Aliquot immediately to single-use volumes (e.g., 10–100 µL) to avoid freeze–thaw cycling.

Handling and stability tips:

• Thaw aliquots at room temperature, then immediately return unused portions to −20 °C.
• Track cumulative time at ambient temperature; prolonged exposure may impact purity.
• For long-term storage, consider keeping solid material desiccated in amber vials with inert headspace. If the compound is hygroscopic or light sensitive (not specified), add desiccant and store in secondary containment.

Specifications not provided for this item (refer to CoA/Spec Sheet): appearance, exact solubility, water content, residual solvents, stabilizers, peroxide/metal limits, and spectral identity data.

Structure and Identity

Brief overview: This listing is for a small-molecule research ligand (Aladdin Moligand series). Item-specific structural identifiers are incomplete in the provided data; please consult the CoA/Spec Sheet for definitive identity details.

• SKU: E1073502
• Product Name: Esaprazole
• CAS: 64204-55-3
• PubChem CID: 68835 (literature identifier; verify against CoA)
• InChIKey: 325391 (as provided; format appears truncated—verify against CoA)
• SMILES: 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.

Structural description (general guidance):

• Functional groups and ring systems: Not specified for this item; refer to CoA/Spec Sheet.
• Stereochemistry: Not specified for this item; refer to CoA/Spec Sheet.

Notes for cheminformatics users:

• If using computational docking/virtual screening, retrieve the authoritative structure from the product CoA/Spec and cross-check with PubChem CID 68835 or other databases. Confirm protonation state and tautomer at your assay pH (typical screening pH 7.2–7.4) and generate relevant conformers.
• For LC–MS method setup, verify exact mass, formula, and expected adducts (e.g., [M+H]+, [M+Na]+) from the CoA before developing SIM/MRM methods.

Synthetic Utility

This Moligand-grade product is intended as a research ligand/control rather than a building block or reagent, and it is not typically employed as a substrate in routine synthetic transformations.

• Functional group reactivity: Not specified for this item; refer to CoA/Spec Sheet before attempting any derivatization.
• If analog generation or SAR exploration is desired, consider de novo synthesis or procurement of defined building blocks. Without confirmed structure and functional groups, synthetic planning cannot be provided.

General tips (if derivatization is attempted in a research context):

• Confirm exact structure and purity by NMR and HRMS prior to any transformation.
• Map potential liabilities (oxidation, hydrolysis, photolysis) by small-scale stress testing to guide protection strategies.
• Use orthogonal analytics (LC–MS, UPLC-PDA, 1H/13C NMR) to track conversions and impurity profiles.

Target Specificity

No target, pathway, or selectivity profile is specified in the Product Data for this item.

• Target/epitope: Not specified for this item; refer to CoA/Spec Sheet.
• Assay-validated specificity: Not provided. Users should perform their own target validation and counter-screens to establish specificity, potency, and selectivity.

Guidance (general):

• Incorporate orthogonal assays (biochemical vs biophysical) and evaluate concentration–response with appropriate controls.
• Check for assay interference (fluorescence/absorbance artifacts, redox activity, aggregation) using standard filters and counter-assays.