≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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Storage & shipping
Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.
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Quality documents
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
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Literature proof
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
개요
U-0521 is an extraneuronal COMT (Catechol-O-methyltransferase) uptake inhibitor. This has been shown to decrease contractile responses in rat vas deferens.
This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
External Descriptors
acetophenones
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.
Soluble in DMSO (25 mg/ml), and ethanol (25 mg/ml).
굴절률
n20D1.57 (Predicted)
끓는점(°C)
372.23° C at 760 mmHg (Predicted)
녹는점(°C)
79-81° C
분자량
180.200 g/mol
XLogP3
2.600
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
2
Exact Mass
180.079 Da
Monoisotopic Mass
180.079 Da
Topological Polar Surface Area
57.500 Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
189.000
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
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Application Protocols
No tested application data (e.g., specific assay formats, recommended concentrations, or positive controls) were provided for this item.
General protocol guidance for small-molecule screening compounds:
Stock preparation: Dissolve in anhydrous DMSO to 10–50 mM. Vortex and, if needed, sonicate briefly. Record exact concentration gravimetrically.
Aliquoting: Dispense single-use aliquots (e.g., 10–50 µL) in low-bind tubes or 96/384-well source plates to minimize freeze–thaw cycles.
Working solutions: Dilute into assay buffer or media to achieve final DMSO ≤0.1–0.5% for sensitive cells/enzymes, or per assay tolerance. Include matched vehicle controls.
Serial dilutions: Prepare half-log or log dilutions to generate full concentration–response curves. Avoid intermediate precipitation by pre-wetting tips with vehicle.
QC checkpoints: Verify identity/purity by LC/MS pre- and post-assay; inspect for color changes/precipitate; document plate maps and compound tracking IDs.
If the supplier provides later application notes specific to U-0521, use those in preference to the generic guidance above.
Biological Roles
Item-specific biological targets, pathways, or roles were not provided in the Product Data. Therefore, no biological function can be ascribed to U-0521.
General guidance for researchers working with uncharacterized or library-designated small molecules:
Do not assume a mechanism of action without direct evidence. Begin with unbiased phenotypic assays or target-based screening with proper positive/negative controls and concentration–response curves.
Assess common assay interferences (fluorescence quenching, redox cycling, colloidal aggregation, metal chelation) especially if initial hits appear promiscuous across unrelated assays.
Confirm activity with orthogonal readouts (e.g., enzymatic turnover vs. binding assays) and verify compound integrity by LC/MS before and after assays.
If a literature identity is later confirmed via CAS/CID, review primary references for reported selectivity, potency ranges, and known off-targets. Reproduce critical controls under your lab conditions.
Research use only notice: This product is supplied strictly for research and laboratory use (per Product Data). It is not intended for diagnostic, therapeutic, or in vivo clinical applications. Any biological characterization should follow institutional safety and ethical guidelines.
Buffer Applications
This product is a small organic library compound and is not a buffering reagent. No buffer system parameters (pKa, useful pH range, ionic strength contributions) are provided or expected for this item.
Practical notes for use of small molecules in buffered systems (general guidance):
Prepare concentrated DMSO stocks and dilute into the desired buffer (e.g., PBS, HEPES, Tris) while maintaining a consistent final vehicle percentage across all samples and controls.
Monitor for precipitation upon dilution—especially at low ionic strength or far from the compound’s pKa (if/when known). Gentle warming or the addition of minimal co-solvent (≤1–2% DMSO or ethanol) may help.
Filter sterilize assay buffers before adding compound if required by the protocol; avoid filtering the compound stock itself unless stability is verified.
For buffer formulation questions, refer instead to dedicated buffering agents with specified pKa values and capacity ranges.
Green Alternatives
Because the structure and use-mode of U-0521 are not provided, greener considerations focus on dissolution and handling rather than on the molecule itself.
Greener solvent choices for preparing stocks/assay solutions (general guidance):
DMSO vs. alternatives: While DMSO is widely used, consider propylene carbonate (PC) or Cyrene (dihydrolevoglucosenone) for certain chemotypes in early discovery where DMSO use is discouraged. Validate assay compatibility first.
Alcohols: Ethanol (bio-based grades) can partially replace DMF/NMP for intermediate-polarity compounds when biological tolerance allows.
Aqueous-first strategies: Use buffered aqueous media with minimal co-solvent if ionizable groups permit salt formation, reducing organic solvent burden.
Illustrative comparison (general, not item-specific):
DMSO: Excellent solvency; moderate EHS profile; widely accepted in bioassays.
Cyrene: Bio-derived; good dipolarity; may impact certain enzymes/cells—compatibility testing essential.
Operational green tips:
Use micro-volumes and pre-aliquoted single-use vials to minimize waste and repeated thawing.
Favor room-temperature operations when possible; avoid unnecessary heating/evaporation steps.
Implement solvent recovery or collect segregated solvent waste streams for optimized disposal.
Always confirm that alternative vehicles do not interfere with your specific assay endpoints.
Pharmaceutical Uses
No pharmacopeial status, excipient role, or formulation use is provided for this item. U-0521 is supplied for research use only and is not intended for human or veterinary use.
General considerations for discovery-stage compounds (non-clinical, not item-specific):
Solubility and stability screening in biorelevant media (FaSSIF/FeSSIF, SGF/SIF) can support pre-formulation research, but any such work remains non-clinical.
If the molecule progresses as a tool compound, early evaluation of solid form (amorphous vs. crystalline), salt screening (for ionizable compounds), and hygroscopicity can inform handling but does not confer suitability for clinical use.
No USP/EP/JP monograph or GMP status is implied by this listing. For any regulated application, a different supply chain and quality framework would be required.
For formulation or PK method development in preclinical research, obtain the structure and purity profile from the CoA and verify stability in proposed vehicles before dose preparation.
Physical Properties
Item-specific physicochemical properties were not provided in the Product Data. Do not treat the following as specifications; obtain definitive numbers from the CoA/SDS.
Appearance: 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 specified for this item; refer to CoA/Spec Sheet.
Density: Not specified for this item; refer to CoA/Spec Sheet.
Refractive index: Not specified for this item; refer to CoA/Spec Sheet.
Solubility: Not specified for this item; refer to CoA/Spec Sheet.
LogP/logD: Not specified for this item; refer to CoA/Spec Sheet.
pKa(s): Not specified for this item; refer to CoA/Spec Sheet.
UV/Vis λmax / cutoff: Not specified for this item; refer to CoA/Spec Sheet.
General laboratory guidance (not item-specific):
For unknown small molecules, initial dissolution screens typically start with anhydrous DMSO (up to 10–100 mM stocks), followed by co-solvents (DMF, ethanol) and aqueous buffers containing ≤1–5% DMSO as needed.
If the compound is crystalline, determine approximate mp by a micro-melting test to aid in assessing purity/identity during QC.
Record actual working concentrations and solvent percentages for reproducibility; perform a small trial dilution to check for precipitation before scaling.
If spectroscopic quantification is required and no ε is available, establish a calibration curve by gravimetric preparation in a compatible solvent and verify linearity at the intended detection wavelength.
Quality and Grades
Item-specific grade/purity details were not provided in the Product Data.
Grade/purity: Not specified for this item; refer to CoA/Spec Sheet.
Guidance on interpreting quality for small-molecule screening compounds (general):
Screening/Discovery grade typically targets ≥95% purity by HPLC/UPLC with LC/MS identity confirmation. Verify acceptance criteria and analytical methods on the CoA (e.g., gradient, detection wavelength, mass tolerance).
Salt form and solvation state: Confirm free base/acid vs. salt (e.g., HCl, TFA) and presence of residual solvents/water by KF/GC. These affect molecular weight, dosing, and solubility.
Batch-to-batch consistency: Reference lot-specific CoA for retention time, MS m/z, purity trace, and any counter-ion content. Retain chromatograms for auditability.
Sensitive motifs: If the structure has hydrolytically or photolabile groups (e.g., esters, diazo, nitroaryl), request stability data or light-protection guidance.
End-use: For cell-based assays, low residual inorganic/metal content and minimal volatile impurities are preferred; if unspecified, consider in-house QC (orthogonal HPLC, NMR, HRMS).
When to request additional documentation:
If intended for bioassays near solubility limits, request solubility/mutual solvent guidance.
If intended for in vivo research, ensure research-grade only suitability is acceptable and perform expanded impurity profiling internally.
Reaction and Applications
No specific synthetic or application notes were provided for this item. As a designated small-molecule library compound (U-0521), typical uses are in discovery research.
Common research applications (general, non-item-specific):
High-throughput/medium-throughput screening (HTS/MTS) in biochemical or cell-based assays to identify phenotypic or target-directed hits.
Mechanistic follow-up: Once preliminary activity is observed, use orthogonal assays (biochemical vs. cellular), counterscreens for interference (redox cycling, aggregation), and control experiments (inactive analogs, titration curves).
Profiling: Evaluate physicochemical liabilities early—solubility, permeability (PAMPA/Caco-2), and stability (microsomal/SGF/SIF as applicable to research context).
Analytical tracking: Apply LC/MS or UPLC-UV for compound consumption tracking and to detect degradation during storage or assay setup.
Assay setup tips:
Prepare fresh DMSO stocks or limit freeze–thaw cycles to preserve integrity.
Include vehicle controls matched to the highest DMSO percentage used.
Check for PAINS/REOS flags after structure confirmation to avoid false positives.
If synthetic transformations on this scaffold are intended (SAR exploration), request the structure file and any available synthetic lineage to plan diversification vectors.
Reaction Conditions
No reaction conditions are applicable to this item in the absence of a defined synthetic role. This product is offered as a small-molecule library compound, not a reagent or catalyst.
If you plan to derivatize or use the compound in chemical synthesis (general guidance):
Verify structure and functional groups via CoA/SDS and in-house spectroscopy before selecting conditions.
Start with mild, chemoselective transformations and evaluate stability in common solvents (MeCN, THF, DCM, methanol) and under acid/base to map tolerance.
Run micro-scale scouting reactions and monitor by LC/MS to avoid material loss.
Observe standard moisture/air controls if organometallic or moisture-sensitive motifs are identified in the scaffold once known.
For biological assay preparation, see Application Protocols and Storage & Reconstitution for solution handling rather than chemical reaction conditions.
Safety and Handling
Hazard classification and detailed safety data were not included in the Product Data. Always consult the product-specific 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 prudent practices for small organic molecules (not item-specific):
PPE: Lab coat, safety glasses, and appropriate chemically resistant gloves (e.g., nitrile). For powders, consider dust mask/respirator per risk assessment.
Engineering controls: Handle in a chemical fume hood to avoid inhalation of dusts or solvent vapors during preparation of stock solutions.
Incompatibilities: Unknown; segregate from strong oxidizers, strong acids/bases until verified. Avoid contact with reactive metals if the compound is halogenated or strongly acidic/basic (confirm via SDS).
First aid overview: In case of skin/eye contact, rinse with water for at least 15 minutes and seek medical attention. If inhaled, move to fresh air; if ingested, do not induce vomiting—seek medical attention. Provide SDS to responders.
Spill response: Avoid dust generation; contain and collect with inert absorbent. Dispose of according to local regulations.
Fire safety: Many organic solids/liquids are combustible. Use CO2, dry chemical, or foam; cool containers with water spray. Thermal decomposition may produce irritating/toxic fumes—wear SCBA in a fire.
Storage: Store at −20°C (per Product Data). Protect from light and moisture until hazards and stability are known.
Solvent Selection
Item-specific solubility data were not provided. The following framework supports rapid solvent selection for small molecules with unknown solubility profiles.
Primary stock solvent: Anhydrous DMSO is often the first-line solvent for screening compounds. Begin with 10–50 mM target concentration, warming gently (≤40–50°C) and vortex/sonication as needed.
Alternative polar aprotic co-solvents: DMF, NMP, or acetone can assist dissolution when DMSO alone is insufficient. For biological assays, limit final DMF/NMP to ≤0.5–1% v/v.
Semi-polar/protic options: Ethanol or isopropanol can be used for intermediate polarity chemotypes, with final assay concentrations typically ≤0.5–1% v/v.
Aqueous compatibility: Prepare aqueous working solutions by diluting DMSO stocks into buffered media (e.g., PBS, HBSS) while monitoring for precipitation. Add surfactants (0.01–0.1% Tween 80 or Pluronic F-127) only if assay-compatible.
pH-assisted dissolution: If acidic or basic functionality is later confirmed, use minimal amounts of base (e.g., 0.1 N NaOH) or acid (e.g., 0.1 N HCl) to form soluble salts, then back-adjust pH post-dilution.
Comparison (general guidance):
DMSO: Broad solvency, cell-compatible at low %; hygroscopic, can carry water.
DMF/NMP: High solvency; more cytotoxic—use sparingly in bioassays.
Always document the exact solvent lot and final vehicle percentage used in assays for reproducibility.
Storage and Reconstitution
Storage temperature: Store at −20°C (from Product Data).
Shipping: Shipped in an ice chest with ice pads (from Product Data) to maintain a cold chain.
Appearance: Not specified for this item; refer to CoA/Spec Sheet.
General reconstitution guidance for small-molecule library compounds (non-item-specific):
Upon receipt: Allow the sealed container to equilibrate to room temperature before opening to prevent condensation. Inspect for visible damage or moisture ingress.
Solubilization: Prepare concentrated DMSO stocks (e.g., 10–50 mM). If insoluble, trial alternative solvents (DMF, ethanol) or gentle warming (≤40–50°C). Do not overheat.
Aliquoting: Divide into single-use aliquots to avoid repeated freeze–thaw cycles. Use inert atmosphere and desiccation if the compound is air/moisture sensitive (verify via SDS/CoA or preliminary tests).
Light/moisture: If light sensitivity is suspected, protect from light (amber vials, foil wrap). Include desiccant in secondary containment for hygroscopic materials.
Stability: Without item-specific data, assume limited stability in solution at room temperature. Store DMSO stocks at −20°C; minimize exposure to ambient humidity to prevent water uptake.
Thawing: Thaw quickly at room temperature, mix thoroughly, and use promptly. Discard aliquots showing precipitation, discoloration, or LC/MS evidence of degradation.
For definitive storage life and reconstitution solvents, consult the lot-specific CoA and SDS.
Structure and Identity
Brief overview: This catalog entry is a small-molecule library compound designated U-0521. Item-specific structural identifiers beyond CAS/CID were not provided in the Product Data.
Product name/code: U-0521 (SKU: U344159)
CAS: 5466-89-7 (from Product Data)
PubChem CID: 21632 (from Product Data)
InChIKey: 376348 (from Product Data; note: format appears truncated—verify against 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 features (general guidance):
Specific ring systems, heteroatoms, functional groups, and stereochemistry cannot be described without the structure. Please consult the CoA/SDS or contact Technical Support for the definitive structure file (SDF/SMILES/InChI).
For informatics workflows, we recommend confirming structure by cross-referencing the provided CAS and CID with primary databases (PubChem, CAS Registry) and importing the verified record into ELN/LIMS.
2D structure description: Not available in Product Data. If you require a structural schematic (2D) for documentation or screening deck curation, request the structural data package. If this material is part of a screening library, ensure the structure and any salt/solvate form are harmonized to base/parent form prior to property calculations or SAR work.
Synthetic Utility
This listing is for a finished small-molecule library compound rather than a general synthetic reagent or building block. Without structure, specific reactivity patterns or named-reaction utility cannot be detailed.
General notes (non-item-specific):
If U-0521 is to be used as a starting point for SAR, obtain the structure (SDF/SMILES) and identify diversification handles (halides, activated positions, amines/acids/alcohols) to plan analog synthesis.
Conduct a retrosynthetic analysis to locate convergent disconnections and potential late-stage functionalization (LSF) sites; consider C–H activation, photocatalytic, or biocatalytic routes as appropriate for the scaffold.
For impurity/degradation studies, characterize potential liabilities (oxidation of electron-rich rings, hydrolysis of esters/carbamates, N-dealkylation) by forced-degradation screens (acid/base/oxidative/light/thermal) and track by LC/MS.
Until the exact functional groups are confirmed, do not assume compatibility with common transformations (e.g., Grignard, coupling, acylations). Request or generate a comprehensive spectral package (1H/13C NMR, HRMS, HPLC) before planning synthetic work.
Target Specificity
Target, pathway, or selectivity information is not provided for this item.
Target name/class: Not specified for this item; refer to CoA/Spec Sheet or literature linked to the verified CAS/CID.
Species selectivity: Not specified for this item; refer to CoA/Spec Sheet.
Potency metrics (IC50/Ki/EC50): Not specified for this item; refer to CoA/Spec Sheet.
Guidance (general, non-item-specific):
Upon confirming structure, perform a focused literature search by CAS and InChIKey to identify any reported bioactivity. Validate any putative targets with orthogonal assays and fresh material from a characterized lot.
Employ counterscreens to rule out assay interference and assess selectivity across related target families to de-risk false positives.
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Products are supplied to verified businesses, institutions, and qualified professionals for research and development use only. Not for use in humans, animals, diagnosis, or therapy.
H2310486