This compound belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.
External Descriptors
Not available
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.
Certificados (CoA, COO, BSE/TSE y tabla de análisis)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Propiedades químicas y físicas
Peso molecular
375.500 g/mol
XLogP3
3.500
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
5
Exact Mass
375.195 Da
Monoisotopic Mass
375.195 Da
Topological Polar Surface Area
58.400 Ų
Heavy Atom Count
28
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
Calculadoras de soluciones
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Application Protocols
Item-specific
No vendor-tested protocols are provided for this item.
General protocols for small-molecule library handling (not item-specific)
Stock preparation
Allow vial to equilibrate to room temperature before opening to avoid condensation.
Prepare a 10–50 mM stock in dry DMSO. Vortex and sonicate as needed. If insoluble, trial DMF or NMP, then back-dilute into DMSO.
Optionally sterile-filter through 0.22 µm PTFE for cell-based assays after confirming no adsorption losses.
Plate formatting
Aliquot into low-dead-volume, polypropylene plates/tubes. For long-term screening sets, nitrogen blanket and heat-seal to limit water ingress.
Use multi-aspirate techniques to reduce DMSO carryover; include vehicle controls matched to the highest DMSO % used.
Assay dosing
Target final DMSO ≤0.5–1% v/v. Pre-wet tips with stock. Mix gently after dosing; centrifuge briefly to clear microbubbles/precipitates.
Stability tracking
Implement a freeze–thaw log and periodic LC-MS spot checks (e.g., monthly) for working stocks; replace if purity drifts.
Reporting
Capture compound identifiers (SKU, CAS, lot), stock concentration, solvent %, plate map, and all analytical confirmations in the assay report.
Biological Roles
Item-specific
No biological function, target, or pathway annotation is provided for this item. Do not infer activity without experimental evidence.
General considerations for small-molecule library members (not item-specific)
Such compounds can serve as chemical probes or hit candidates after screening, but require rigorous validation: target engagement assays, dose–response analysis, orthogonal readouts, and selectivity profiling.
Potential artifacts to control (literature/general): PAINS substructures, redox cycling, fluorescence/absorbance interference, colloidal aggregation. Use detergent controls and counterscreens to de-risk.
For cellular assays, assess permeability, solubility at working concentration, and cytotoxicity windows before mechanism studies.
Data stewardship
Capture all assay metadata (lot, stock age, solvent %, plate map). Reconfirm identity and purity for any declared biological activity to ensure reproducibility.
Compliance note
This product is supplied strictly for research use only. No clinical or diagnostic claims are made or implied.
Buffer Applications
Applicability
This product is not itself a buffer component. However, it may be dosed into buffers for biochemical or cell-based assays.
Practical guidance (general, not item-specific)
Prepare a concentrated DMSO stock and dilute into assay buffer to a final DMSO content typically ≤0.5–1% v/v (optimize per assay tolerance).
Common assay buffers: HEPES (pH 7.2–7.6), PBS (pH 7.2–7.4), Tris (pH 7.4–8.0). Pre-warm buffers to 25–37 C and vortex after dosing to reduce precipitation.
If precipitation occurs on dilution, consider: (i) lowering compound concentration, (ii) adding non-ionic detergent (e.g., 0.01–0.05% Tween-20) if assay-compatible, or (iii) using a co-solvent system (e.g., 0.2–0.5% PEG400 + 0.2–0.5% EtOH) while maintaining control wells.
For pH-sensitive compounds (unknown here), maintain tight pH control and avoid buffers with nucleophilic components that might react with electrophilic functionalities.
Documentation
Record final DMSO %, buffer composition, pH, and any observed turbidity to enable reproducibility across runs.
Item-specific data
Buffer compatibility, pKa, and specific solubility in aqueous media: Not specified for this item; refer to CoA/Spec Sheet.
Green Alternatives
Context
This product is a small-molecule library member rather than a solvent or bulk reagent. Green considerations therefore focus on the solvents and consumables used during its handling, analysis, and assay deployment.
Greener choices (general guidance)
Stock/prep solvents: Prefer bio-based ethanol or water with cyclodextrin where compatible; otherwise, minimize DMSO volume and use high-recovery vials to reduce waste.
Chromatography: Use water-rich LC gradients and volatile buffers (e.g., ammonium formate/acetate) to cut solvent load and facilitate solvent recycling.
Workup/extraction (if used synthetically): Replace dichloromethane with ethyl acetate or 2-MeTHF; consider CPME for reduced peroxide formation vs. ethers (literature/general).
Energy & materials: Adopt room-temperature operations where feasible and utilize 96-/384-well miniaturized formats to reduce solvent consumption per data point.
Tradeoffs (general)
DMSO remains a robust universal solvent for discovery workflows; while not bio-based, it enables lower total solvent volumes thanks to high solubility—often yielding a net reduction in waste compared with multiple less effective solvents.
Implementation tips
Validate greener solvent substitutions by confirming compound stability, assay window, and signal-to-background. Maintain a change-control record comparing performance and waste metrics before and after substitution.
Pharmaceutical Uses
Item-specific
No pharmacopeial status, excipient role, or formulation guidance is provided. This product is not supplied for human or veterinary use.
Research/formulation context (general, not item-specific)
In preclinical research, small molecules may be formulated for in vitro/in vivo studies using vehicles such as DMSO, PEG400, Cremophor EL, ethanol, and saline combinations. Any such use requires internal safety and ethical approvals.
For analytical development, compounds can serve as reference standards to qualify methods (e.g., LC-MS retention, system suitability), contingent on verified identity and purity.
Compliance and labeling
Labeled For research use only per Product Data. Not for diagnostic procedures, therapeutic applications, or compounding.
Documentation
If utilized as an internal standard or control in GMP-adjacent environments, establish a specification (identity, purity, potency, storage) and maintain traceability to lot-specific CoA.
Item-specific caveat
Any claims of pharmacological class, dosage form, or clinical indication are outside the scope of this listing and are not made here.
Physical Properties
Item-specific (from Product Data)
Appearance: Not specified for this item; refer to CoA/Spec Sheet.
Melting point (MP): Not specified for this item; refer to CoA/Spec Sheet.
Boiling point (BP): Not specified for this item; refer to CoA/Spec Sheet.
Density: Not specified for this item; refer to CoA/Spec Sheet.
Solubility: Not specified for this item; refer to CoA/Spec Sheet.
LogP / pKa / Refractive index: Not specified for this item; refer to CoA/Spec Sheet.
Literature/computed values
No vetted literature values are provided here. Use the CAS (145508-78-7) or CID (172972) to source peer-reviewed data. If computational values are needed, calculate using validated cheminformatics tools after confirming the exact structure.
General guidance for unknown solids/liquids (not item-specific)
Initial solubility screen: DMSO, DMF, MeOH, EtOH, acetonitrile, acetone, ethyl acetate, isopropanol, toluene, and water with 0.5% DMSO cosolvent; record qualitative outcomes.
If crystalline solid, estimate MP by micro-DSC or capillary methods for internal reference.
For hygroscopicity or volatility assessments, use TGA (ambient to 150–200 C) and Karl Fischer for water if performance in moisture-sensitive assays is critical.
Partitioning tendencies can be approximated by shake-flask logD7.4 once the structure is confirmed, or by UHPLC retention time vs. analyte set.
Quality and Grades
Item-specific (from Product Data)
Grade/Purity: Not specified for this item; refer to CoA/Spec Sheet.
How to interpret grade (general guidance)
For small-molecule screening compounds, vendors typically report chromatographic purity (HPLC/UPLC, UV or CAD detection) and may include NMR and HRMS for identity. Absent an explicit grade, request the full CoA including assay method, solvents, detection wavelengths, and reference standards.
If low-UV absorbance is required (e.g., LC-UV analytics), ensure reported purity accounts for detector response factors. For MS-driven workflows, check for nonvolatile buffers or residual salts.
Stabilizers and form (general)
If the compound is supplied neat (no stabilizer), stability depends on its functional groups. If an inert diluent (e.g., 10–50% wet DMSO) is used for plate-ready formats, verify diluent composition and water content.
Recommended QC on receipt (general)
Record lot number and appearance; confirm purity by an in-house quick HPLC method; verify identity with HRMS and, if possible, 1H NMR. For salts, titrate counterion (e.g., chloride) when relevant.
If hit-tracing matters, request impurity profiling and residual solvent data (ICH Q3C) from the vendor.
Documentation
When grade/purity are unspecified, operationally treat as research grade and consult the SDS and CoA before critical use.
Reaction and Applications
Item-specific
The catalog categorizes this product under a small-molecule/compound library. No specific synthetic role or application is provided.
Research applications (general, not item-specific)
Biochemical/phenotypic screening: Use as a discrete library member for target-based or cell-based assays. Track lot and plate position to ensure data reproducibility.
Reference material: May serve as an internal standard or retention-time marker once identity is verified and purity is established.
Probe development workflows: If activity is observed, support rapid follow-up with orthogonal assays and counter-screens to exclude assay artifacts (fluorescence interference, redox cycling, aggregation).
Practical handling
Prepare concentrated DMSO stocks (10–50 mM); verify clarity after thaw and after aqueous dilution. Centrifuge plate wells if microprecipitation is suspected.
To avoid adsorption losses on plastics, use low-bind tubes/plates; pre-rinse pipette tips with stock solution when handling sub-µL volumes.
Analytical confirmation
Before hit declaration, re-verify identity and purity of the working stock by quick LC-MS; impurities or degradation can confound SAR.
Note
Without structural information, no specific named-reaction roles can be recommended. If repurposed as a building block, obtain full structural data and compatibility with intended transformations.
Reaction Conditions
Item-specific
No reaction conditions are specified or implied for this product.
General guidance for handling and stability exploration (not item-specific)
Conduct stress tests to understand solution stability: incubate small aliquots at 25 C and 40 C in DMSO and in assay buffer (with ≤1% DMSO) for 24–72 h; monitor by LC-MS for degradation.
Photostability: expose to ambient light vs. foil-wrapped controls; many aromatic/heteroaromatic compounds are light-stable, but unknown chromophores warrant caution.
pH stability: if acidic/basic groups are suspected post-structure confirmation, test at pH 2, 7.4, and 9.
If later used in synthesis (general, literature)
See standard condition sets tailored to functional groups once known: e.g., amide couplings (HATU/DIPEA, DMF, 0–25 C), Suzuki couplings (Pd(PPh3)4, base, dioxane/water, 60–100 C), reductive amination (NaBH3CN/AcOH, MeOH/THF, 0–25 C). These are generic references, not recommendations for this item specifically.
Analytics
Use stability-indicating UHPLC with orthogonal detection (UV/CAD/MS) to capture both nonchromophoric and chromophoric impurities.
Caution
Do not extrapolate these general conditions to this product without first confirming the exact structure and functionality via CoA.
Safety and Handling
Item-specific hazard data (from Product Data)
Signal Word: Not specified for this item; refer to SDS.
GHS Classification: Not specified for this item; refer to SDS.
H-Statements / Pictograms: Not specified for this item; refer to SDS.
General laboratory precautions (not item-specific; always defer to the SDS)
Handle in a fume hood with standard PPE: lab coat, safety glasses, and appropriate chemically resistant gloves (e.g., nitrile). Avoid inhalation of dust/vapors and skin contact.
Prevent environmental release. Collect waste in properly labeled containers according to institutional and local regulations.
If material is a fine powder, minimize dust generation and use antistatic measures; consider weighing in a ventilated balance enclosure.
Unknown toxicology: treat as harmful if swallowed, inhaled, or absorbed until specific hazard data are verified. Avoid ingestion and contact with eyes/skin.
First-aid overview (general)
Inhalation: move to fresh air; seek medical attention if symptoms persist.
Skin/eye contact: rinse with water for at least 15 minutes; remove contaminated clothing; seek medical advice.
Ingestion: rinse mouth; do not induce vomiting unless directed by medical personnel.
Incompatibilities & reactivity (general)
Until functional groups are confirmed, avoid strong oxidizers, strong acids/bases, and reducing agents. Keep away from ignition sources if organic and potentially combustible.
Spills & disposal (general)
Absorb small spills with inert material; avoid dust. Dispose via licensed chemical waste contractor.
Solvent Selection
Item-specific
No item-specific solubility or polarity data are available. Begin with a tiered solubility screen and document results in your ELN.
General guidance for small-molecule library members (not item-specific)
Primary stock solvent: DMSO (analytical grade, ≤50 ppm water if moisture sensitivity is suspected). Prepare 10–50 mM stocks as appropriate for screening; filter if particulate remains.
Secondary screening: DMF, NMP, MeOH, EtOH, acetonitrile, isopropanol, acetone, ethyl acetate, toluene, and water (with cosolvent).
For aqueous assays, keep final DMSO ≤0.5–1% v/v to minimize biological interference; pre-warm and vortex to mitigate precipitation on dilution.
If the compound is basic/acidic (unknown here), modest pH adjustments can aid solubility: add 0.1–1% of an acid (e.g., HCl in aqueous media) for bases or base (e.g., NaOH) for acids, respecting assay compatibility.
Practical tips
Sonication and gentle heating (25–40 C) often accelerate dissolution; avoid high temperatures without stability data.
For chromatographic analysis, choose solvent systems compatible with the detector (e.g., ACN/water with volatile buffers for LC-MS).
Record precipitation thresholds during serial dilutions to inform automated plating.
Comparative note (general)
If DMSO intolerance is expected, PEG400, cyclodextrin inclusion, or co-solvent systems (EtOH/propylene glycol/water) may be viable, subject to assay constraints.
Storage and Reconstitution
Item-specific (from Product Data)
Storage Conditions: Room temperature.
Shipped In: Not specified for this item; refer to CoA/Spec Sheet.
General storage guidance (not item-specific)
Store tightly capped in the original container, protected from excessive moisture and light until specific stability data are known.
For plate-ready aliquots or frequent use, consider aliquoting into inert vials/plates with heat seals; minimize headspace or backfill with inert gas to slow oxidative uptake of moisture/oxygen (precautionary when functionality is unknown).
Maintain a freeze–thaw log if storing solutions; avoid repeated cycling.
Reconstitution (general)
Preferred solvent for initial reconstitution: dry DMSO. If insoluble, evaluate DMF, NMP, MeOH, or EtOH. For aqueous work, dilute DMSO stock into buffer slowly with mixing to prevent precipitation.
Target working stocks of 10–50 mM depending on anticipated assay window; verify concentration by UV (if chromophore present) or quantitative NMR/gravimetry.
Stability notes
Solution stability, hygroscopicity, and light sensitivity: Not specified for this item; refer to CoA/Spec Sheet. Until verified, prepare fresh working solutions periodically and store at 2–8 C short-term or −20 C for longer-term aliquots.
Compliance
Labeled For research use only. Use in accordance with institutional safety procedures and consult the SDS before first use.
Structure and Identity
Item-specific (from Product Data)
Product Name: Icopezil
SKU: I668114
CAS: 145508-78-7
PubChem CID: 172972
InChIKey: 227832 (as provided; format appears truncated; verify on CoA/SDS)
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
A definitive 2D/3D structural description cannot be provided without a validated formula/SMILES. Use the CAS or CID to retrieve a peer-reviewed structure if required for cheminformatics, QC, or regulatory filings.
Identity assurance (general guidance)
For research procurement, confirm identity using at least two orthogonal identifiers (e.g., CAS + mass spectrum or NMR).
Typical analytical package for small molecules (literature/general): 1H/13C NMR, HRMS (ESI), IR, and chromatographic purity by HPLC/UPLC.
Where stereochemistry may be relevant, add chiral HPLC or VCD/ORD; without structure details, stereochemical features are unknown for this item.
Cross-referencing tips (general)
Verify any third-party database entries (e.g., PubChem CID 172972) against the supplied CoA to avoid synonym/isomer mismatches.
If deploying in screening collections, record the authoritative structure string from the CoA to maintain data integrity across ELN/LIMS systems.
Synthetic Utility
Item-specific
No structural features or functional groups are provided; therefore, no specific synthetic transformations can be recommended.
General positioning (not item-specific)
As a member of a small-molecule library, this substance is typically used as a screening analyte or reference material, not as a building block. If repurposing synthetically, obtain the exact structure, functional group map, and stability profile.
If structure is confirmed (general pathways, literature)
For amine-bearing molecules: salt formation, amide coupling (HATU/EDC), reductive amination, and N-alkylation are common.
For carboxylic acids: esterification, amidation, and coupling to linkers for probe development.
For aryl halides: cross-couplings (Suzuki, Buchwald–Hartwig, Sonogashira) enable diversification.
For heteroaromatics: late-stage C–H functionalization may provide rapid analog generation; assess directing groups and oxidation sensitivity.
Practical tips
Protect liability functional groups before harsh steps; run compatibility micro-screening when structure is new to your lab.
Analytical tracking with LC-MS and NMR is advised to detect rearrangements or hydrolysis during modifications.
Conclusion
Provide the vendor CoA structure string (SMILES/InChI) to your ELN before attempting any synthetic manipulation or derivatization.
Target Specificity
Item-specific
No biological target, enzyme, receptor, or pathway specificity is provided for this product.
General note
For any observed activity in screening, establish specificity via counter-screens against homologous targets, concentration–response curves, and mechanism-of-action studies (e.g., kinetic profiling, CETSA/DSF, SPR as appropriate). Include orthogonal readouts to minimize false positives.
Documentation
Record lot numbers and analytical confirmation of identity when reporting any target-related data generated with this material.
Preguntas frecuentes
How should this product be stored?
Store at room temperature.
What are the CAS number, molecular formula and molecular weight?
The CAS Number is 145508-78-7, the molecular formula is C23H25N3O2, and the molecular weight is 375.5 g/mol. InChIKey MTCMTKNMZCPKLX-UHFFFAOYSA-N.
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.
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