Menoctone , CAS No.14561-42-3

CAS: 14561-42-3 Cat. No.: M1038186 Fórmula: C₂₄H₃₂O₃ Peso molecular: 368.500

Storage

Room temperature

Specifications

Condições de armazenamento de armazenamento

Room temperature

Tipo de ação

INHIBITOR

Nomes e identificadores

• Sorrisos canónicos: C1CCC(CC1)CCCCCCCCC2=C(C3=CC=CC=C3C(=O)C2=O)O
• IUPAC Name: 3-(8-cyclohexyloctyl)-4-hydroxynaphthalene-1,2-dione
• InChIKey: JJMFNXJCDGGBEV-UHFFFAOYSA-N
• INCHI: 1S/C24H32O3/c25-22-19-15-10-11-16-20(19)23(26)24(27)21(22)17-9-4-2-1-3-6-12-18-13-7-5-8-14-18/h10-11,15-16,18,25H,1-9,12-14,17H2
• Peso molecular: 368.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Naphthalenes
      • Subclass Naphthoquinones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Naphthalenes
• Subclass: Naphthoquinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthoquinones
• Alternative Parents: Naphthols and derivatives Quinones Aryl ketones Vinylogous acids Enols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Naphthoquinone - 1-naphthol - Aryl ketone - Quinone - Vinylogous acid - Cyclic ketone - Ketone - Enol - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homopolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as naphthoquinones. These are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone).
• 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

Propriedades químicas e físicas

• Peso molecular: 368.500 g/mol
• XLogP3: 7.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 9
• Exact Mass: 368.235 Da
• Monoisotopic Mass: 368.235 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 542.000
• 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

No tested application protocols (e.g., Western blot, IHC, IF, FC) are applicable to this small‑molecule product, and none are provided in the Product Data.

General small‑molecule handling protocols for research use:

• Stock solution preparation: Accurately weigh compound on an analytical balance in a low‑humidity environment. Dissolve to a known concentration in a validated solvent (commonly DMSO or ethanol). Record exact concentration gravimetrically.
• Aliquoting: Dispense single‑use aliquots into inert, screw‑cap vials or microtubes to avoid repeated freeze‑thaw or solvent evaporation. Flush with inert gas if air‑sensitive (unknown for this item—consult SDS).
• Working dilutions: Prepare just‑in‑time dilutions into assay buffer/media, maintaining a consistent final cosolvent percentage across samples and controls.
• Stability checks: Verify no precipitation or discoloration over the assay timeframe. Confirm identity by spot LC‑MS before and after critical experiments when data quality is paramount.

Please adapt these general steps once the compound’s solubility and stability are established from the CoA and your internal pretests.

Biological Roles

The Product Data do not provide mechanistic or pathway information for Menoctone. Without a confirmed structure and characterization of biological activity, only general guidance is appropriate.

• Research use only: As stated by the manufacturer, this product is for research use only and not for human or veterinary use. Do not ascribe physiological or therapeutic roles without supporting primary literature and validated assays.
• If the compound is intended as a probe or modulator: Establish target engagement with orthogonal assays (biochemical potency, cellular response, and counter‑screens to assess off‑target effects and assay interference such as fluorescence or redox activity).
• ADME/PK considerations (general): Prior to in vivo research (where permitted), characterize solubility, stability in simulated gastric/intestinal fluids, microsomal stability, and plasma protein binding. Ensure all work aligns with institutional approvals and regulations.
• Aggregation/artifact risks: Hydrophobic small molecules can form colloids that nonspecifically inhibit enzymes. Employ detergent counter‑screens and dynamic light scattering where applicable.

Please consult the primary literature for the CAS 14561-42-3 entry and the lot-specific CoA/SDS for any biological hazard statements before designing biological experiments.

Buffer Applications

This product is a small organic molecule and is not a conventional buffering reagent. No buffer system parameters (pKa values, buffering ranges, or recommended recipes) are provided in the Product Data.

• If aqueous work is required: Prepare stock solutions in a compatible organic cosolvent (e.g., DMSO or ethanol) and dilute into the desired buffer, keeping final cosolvent low to prevent precipitation and biological interference.
• Choose buffers based on your assay biology (e.g., PBS, HEPES, Tris), not the compound itself, unless the molecule bears ionizable groups influencing pH. Since pKa(s) are not specified for this item, determine experimentally if pH affects solubility or stability.
• Control experiments: Include vehicle controls at the same cosolvent percentage and, if relevant, assess any buffer–compound interactions by UV–vis or LC‑MS over your assay timeframe.

Green Alternatives

Because the exact structure and application space of Menoctone are not specified in the Product Data, green chemistry discussion must remain general and focus on solvent/process choices rather than the molecule itself.

Greener solvent choices (general guidance):

• Prefer bio‑derived or lower‑hazard ethers/esters where suitable (e.g., 2‑MeTHF, CPME, ethyl acetate) over chlorinated solvents.
• For polar aprotic needs, consider propylene carbonate, dimethyl carbonate, or sulfolane variants when compatible. Balance with workup practicality and downstream toxicity.
• In biotesting, limit DMSO to ≤0.5–1% v/v and replace with ethanol or buffered cyclodextrin formulations when feasible.

Process intensification and waste reduction:

• Conduct solvent screening to identify the minimum solvent volume for full dissolution at working temperature.
• Utilize catalytic rather than stoichiometric reagents when derivatizing or coupling to this scaffold (if applicable once structure is known).
• Apply in‑line analytics (FTIR/ReactIR, LC‑MS sampling) to shorten reaction times and avoid overprocessing.

Mini comparison (illustrative, not item‑specific):

• DCM vs EtOAc: EtOAc is generally preferred for lower toxicity and better environmental profile; check solubility and selectivity tradeoffs.
• THF vs 2‑MeTHF: 2‑MeTHF is often greener and less peroxide‑prone; verify stability and azeotrope behavior for your system.

Note: Update your green profile once the specific reaction/application of this item is defined and its structure‑related hazards are confirmed from the SDS.

Pharmaceutical Uses

No pharmacopeial status, excipient role, or formulation guidance is provided in the Product Data for this SKU. Do not infer therapeutic utility. This product is supplied strictly for research use only.

Formulation considerations for research settings (general):

• Solubilization: DMSO or ethanol stock solutions with subsequent dilution into aqueous vehicles (e.g., 10–40% PEG‑400, 2–10% solubilizer such as Cremophor EL or polysorbates, isotonic saline/buffer) can improve dispersion for preclinical studies where permitted.
• Solid dispersion and lipid vehicles: If the compound is highly lipophilic, evaluate lipid emulsions, cyclodextrin inclusion, or amorphous solid dispersions for improved exposure in exploratory work.
• Stability: Assess light, oxygen, and temperature sensitivity by stress testing. Use amber vials and inert headspace as needed.

Compliance note:

• For any GLP/GMP or clinical manufacturing use, a qualified grade, comprehensive impurity profile, and validated methods are required. These are not specified for this research‑grade catalog item; consult CoA and engage quality teams accordingly.

Physical Properties

Item-specific physicochemical specifications (MP/BP/density/assay/UV cutoffs, etc.) are not provided in the Product Data for this SKU.

• Melting point (literature): Not specified here; consult primary databases or the lot CoA/Spec Sheet.
• Boiling point (literature): Not specified here; consult primary databases or the lot CoA/Spec Sheet.
• Density (literature): Not specified here; consult primary databases or the lot CoA/Spec Sheet.
• Solubility: Not specified for this item; refer to CoA/Spec Sheet. If the structure is hydrophobic, typical behavior may include solubility in organic solvents (e.g., DMSO, DMF, ethanol) and low aqueous solubility; verify experimentally.
• LogP/logD: Not specified for this item; refer to CoA/Spec Sheet.
• pKa(s): Not specified for this item; refer to CoA/Spec Sheet.
• Refractive index: Not specified for this item; refer to CoA/Spec Sheet.

Working guidance (general, not item-specific):

• If the compound is nonvolatile and hydrophobic, prepare concentrated DMSO or ethanol stocks and dilute into assay buffers with controlled cosolvent percentage (≤1–2% v/v typical) to avoid precipitation.
• For unknown thermal profile, start with conservative drying (e.g., ≤40 °C under vacuum) and verify mass balance by NMR/LC‑MS rather than relying on high‑temperature drying.
• Establish a small solubility screen across polar aprotic, protic, and hydrocarbon solvents to map formulation space prior to synthesis or bioassay use.

Quality and Grades

• Grade/Purity: Not specified for this item; refer to CoA/Spec Sheet for assay (%), impurity profile, and residual solvent data.

Guidance on interpreting quality for small‑molecule reagents:

• Research grade: Suitable for discovery chemistry, screening, and general synthesis. Confirm fitness-for-use with independent analytical characterization (e.g., 1H/13C NMR, LC‑MS, HPLC area %).
• Analytical/Chromatography grade (if offered): Typically exhibits low UV background and tightly controlled volatile/residual impurities, enabling trace analysis or detection‑limited workflows.
• Stabilizers/inhibitors: If present, they will be stated on the CoA. Stabilizers can affect reactivity and bioassays; remove (e.g., by washing, chromatography) only if compatible with your application.
• Batch traceability: Use the lot number on the label to retrieve the exact CoA for your purchase. This is essential for regulated documentation, reproducibility, and troubleshooting.

What to check on receipt:

• Visual appearance (color/clarity/particulates) vs. label description (Appearance: Not specified for this item).
• Identity confirmation by orthogonal techniques (e.g., HRMS + NMR).
• Assay and impurity profile within your acceptable range for the intended application (synthetic vs. biological testing can demand different thresholds).

Reaction and Applications

Manufacturer application notes are not provided in the Product Data for this SKU. Without a disclosed structure, only general small‑molecule handling and application planning can be offered.

General research uses for small molecules (non‑item‑specific):

• Reference material: Use as a comparator or positive/negative control in analytical or screening workflows after confirming identity/purity.
• Building block or intermediate: If functional groups permit, incorporate into stepwise syntheses; confirm compatibility via small‑scale test reactions and TLC/LC‑MS monitoring.
• Analytical standard: Prepare calibrated stock solutions (gravimetric where possible) for LC‑UV/LC‑MS method development; assess extinction coefficients experimentally if UV quantitation is needed.

Practical tips:

• Start with micro‑scale reactions (≤0.1 mmol) to assess chemical stability, solubility, and chromatographic behavior.
• Map stability against light, air, and pH using time‑course LC‑MS; this informs storage and workup choices.
• If the material is destined for bioassays, minimize adventitious impurities (peroxides, residual solvents, metals) by verifying with suitable analytical panels; do not assume absence—check the CoA.

Documentation:

• Capture batch/lot, preparation steps, and analytical confirmation in your ELN. Attach the CoA and SDS so that downstream users have full context on identity and safety.

Reaction Conditions

No reaction condition exemplars are provided in the Product Data for this SKU. Until the precise structure and reactivity profile are confirmed, use exploratory conditions and best practices.

General condition heuristics (non‑item‑specific):

• Carbonyl chemistry: If carbonyls are present, typical nucleophile additions proceed in Et2O/THF/DCM at −78 to 25 °C with bases such as LDA or organometallics; reductions with NaBH4 (protics, 0–25 °C) or hydrosilanes/catalysts in aprotic media.
• Cross‑coupling (if aryl/vinyl halides exist): Pd‑catalyzed Suzuki (K2CO3/Cs2CO3, 40–100 °C, dioxane/EtOH/H2O), Buchwald–Hartwig (Pd or Ni, bulky ligands, 60–120 °C), Sonogashira (Pd/Cu, amine base, 25–80 °C).
• Heteroatom alkylations/acylations: Typical bases include DIPEA, K2CO3, or NaH in DMF/MeCN/acetone at 0–60 °C.
• Oxidations/reductions: For sensitive scaffolds, use TEMPO/bleach, Dess–Martin, or mild hydrogenations (H2, Pd/C) while monitoring for over‑reduction or ring hydrogenation.

Controls and analytics:

• Run 5–20 mg pilot reactions, sampling to LC‑MS/TLC time courses to define kinetics and detect decomposition.
• Execute parallel solvent/base/temperature screens using microplate or microwave reactors to accelerate condition discovery.

Note: Replace the above with structure‑specific conditions once the functional groups of Menoctone are confirmed from CoA or primary references.

Safety and Handling

GHS and hazard statements for this specific item are not provided in the Product Data. Always consult the product’s SDS and lot CoA for authoritative safety guidance.

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

General laboratory precautions (good practice):

• PPE: lab coat, safety glasses, and appropriate chemically resistant gloves (e.g., nitrile). Use additional protection (face shield, double‑gloving) if handling powders or solutions with splash risk.
• Engineering controls: handle powders/solid transfers in a fume hood to control dust/aerosols. Use local exhaust or enclosures for weighing to improve precision and containment.
• Incompatibilities: Unknown for this specific item; as a general precaution, segregate from strong oxidizers/reductants and acids/bases until compatibility is confirmed by SDS.
• First aid (overview): In case of exposure, follow standard protocols—eye/skin rinse with water for ≥15 min; remove contaminated clothing; move to fresh air after inhalation; seek medical attention and provide SDS to responders.
• Spill response: Avoid dust generation. Contain with inert absorbent, collect in sealable container for disposal per institutional and local regulations.
• Waste: Dispose according to local regulations; classify using SDS hazard information for this product.

Note: Do not scale up reactions or heat the substance without first reviewing the SDS for thermal stability, decomposition hazards, and combustion byproducts.

Solvent Selection

Solvent guidance must ultimately be guided by the compound’s structure and measured solubility; these are not specified for this item. The following framework can help design a rapid solvent screen.

• Tier 1 (broad coverage): DMSO, DMF, acetonitrile, methanol, ethanol, isopropanol, ethyl acetate, dichloromethane, toluene, water (with cosolvent). Evaluate clarity and stability at room temperature and 4 °C.
• Tier 2 (expanded space): THF/2‑MeTHF, CPME, MTBE, acetone, dioxane, NMP, PEG‑400, cyclohexane/hexanes.
• Aqueous work: If aqueous delivery is needed, consider:
  • Cosolvent systems (0.5–2% DMSO or ethanol in buffer),
  • Surfactants (e.g., 0.01–0.1% Tween‑20 or Pluronic F‑127) where compatible,
  • Inclusion complexes (e.g., hydroxypropyl‑β‑cyclodextrin),
  • pH adjustment for ionizable compounds (pKa not specified for this item).

Comparative considerations (general):

• DMSO vs ethanol: DMSO often provides higher solubility and chemical stability; ethanol may be preferred for biological compatibility at low % v/v.
• ACN vs DMF: ACN offers lower viscosity and easy removal; DMF dissolves many polar/nonpolar substrates but has higher boiling point and safety considerations.
• Halogenated vs ethereal solvents: DCM gives rapid dissolution and easy evaporation; ethers enable low‑temperature work but can form peroxides—check SDS/solvent grade.

Record the exact solvent, final concentration, and any visible precipitation to support reproducibility across lots.

Storage and Reconstitution

• Storage conditions (from Product Data): Room temperature.
• Shipped in: Not specified for this item; refer to CoA/Spec Sheet.
• Appearance: Not specified for this item; refer to CoA/Spec Sheet.

General guidance:

• Containers: Store in tightly closed, chemically compatible containers. If the compound is light‑sensitive, use amber glassware; if moisture‑sensitive, consider desiccation and/or inert‑gas headspace (confirm from SDS).
• Stability: Unknown for this item. Until confirmed, avoid prolonged exposure to light, heat, and humidity. Record receipt date and opening date; review stability annually.
• Reconstitution: If solid, dissolve in a suitable solvent (commonly DMSO, ethanol, or an appropriate organic solvent) to prepare a concentrated stock solution. Filter through 0.22 µm PTFE if particulate is observed. If provided as a solution, note the solvent and concentration from the label/CoA.
• Working aliquots: Prepare single‑use aliquots to minimize degradation from repeated temperature cycling and atmospheric exposure. Store aliquots at recommended conditions; if frozen stocks are prepared for convenience, validate stability by LC‑MS/NMR.
• Labeling: Include concentration, solvent, date, and operator initials. Cross‑reference lot and CoA number to maintain traceability.

Always defer to the product label, CoA, and SDS for definitive storage and handling instructions for your specific lot.

Structure and Identity

• Product: Menoctone (SKU: M1038186)
• CAS: 14561-42-3 (from Product Data)
• PubChem CID: 26738 (from Product Data)
• InChIKey: Not specified for this item; refer to CoA/Spec Sheet. (Product Data lists a numeric placeholder that is not a standard InChIKey)
• 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 features (general note):

• The precise 2D/3D structure, functional groups, and stereochemistry are not provided in the Product Data. For unambiguous identification in regulated or high‑stakes applications, consult the item’s Certificate of Analysis (CoA), technical datasheet, or authoritative databases keyed to the CAS and CID above.

How to describe the structure in words (guidance when structure is available):

• Identify core ring systems, heteroatoms, oxidation state, and any substituents; specify stereocenters (R/S) and double‑bond geometry (E/Z). Provide standard identifiers (SMILES, InChI) for cheminformatics workflows and inventory tracking.

Cross‑reference handling:

• If you maintain internal ELN/LIMS, index this SKU with CAS 14561-42-3 and your lot-specific CoA identifiers to ensure traceability between analytical results and structure metadata.

Synthetic Utility

The Product Data do not disclose functional groups or structure for Menoctone, so detailed retrosynthetic analysis and named‑reaction planning cannot be provided here.

General strategies when using an unknown small molecule in synthesis:

• Functional group mapping: Once the structure is confirmed from CoA/primary literature, catalog reactive handles (e.g., halides for cross‑coupling, carbonyls for condensations/reductions, heteroatoms for alkylation/acylation) and identify orthogonal protection needs.
• Analytic triage before derivatization: Record baseline 1H/13C NMR, HRMS, IR, and, where appropriate, UV–vis. Establish a robust LC method (UV or MS) for reaction monitoring.
• Late‑stage diversification: If the scaffold tolerates it, consider SNAr, Buchwald–Hartwig, Suzuki–Miyaura, or C–H functionalization to generate analogs rapidly; confirm compatibility on 5–20 mg scale first.
• Purification planning: Evaluate normal‑phase vs reversed‑phase chromatography according to polarity. For lipophilic targets, reversed‑phase preparative HPLC may provide cleaner separations from byproducts.

Documentation:

• Note solvent, base/acid, temperature, and catalyst loadings during pilot reactions. Archive full spectral data for each intermediate to secure traceability and support reproducibility across lots.

Target Specificity

No target, epitope, or biochemical specificity information is provided in the Product Data, and this product is not an antibody or protein reagent. Target specificity, if any, must be established from primary literature associated with CAS 14561-42-3 or via your own screening data.

Guidance:

• If used as a chemical probe, define on‑target activity with binding/enzymatic assays and demonstrate selectivity across a relevant panel to exclude polypharmacology or assay interference.
• Provide orthogonal evidence (e.g., CETSA/DSF for target engagement, genetics/knockdown rescue) before drawing mechanistic conclusions in publications.