GRADE & PURITYMoligand™?Moligand™ — Aladdin's line of ligands and bioactive small molecules. Use for receptor, pathway, and binding studies needing defined small-molecule tools.
This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
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.
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Application Protocols
No tested application protocols are provided in the Product Data for this item. The following general guidance supports common small-molecule screening workflows; adapt to your assay and validate internally.
Stock preparation:
Weigh compound quickly (humidity-controlled environment if hygroscopicity is suspected) and dissolve in anhydrous DMSO to 10–50 mM. Vortex and, if needed, sonicate briefly. Record exact concentration and solvent batch.
Optional: Clarify by brief centrifugation; avoid filtration if recovery is a concern.
Aliquoting:
Dispense into low-bind tubes or plates; seal tightly (foil seal/cap) and minimize headspace. Prepare single-use aliquots to avoid repeated freeze–thaw.
Working solutions:
Dilute into assay buffer/media to the desired final concentration, keeping DMSO ≤0.1–1% v/v per assay tolerance. Include vehicle controls at the same DMSO percentage.
Quality checks:
Inspect for precipitate or turbidity; if observed, adjust co-solvent percentage or concentration. Confirm with UPLC/LC–MS that the parent peak is stable over assay time.
Data integrity:
Document lot number, SKU A607393, preparation date, and storage conditions on all worklists and reports.
Note: For research use only. No specific biological protocol or dilution range is claimed for this item.
Biological Roles
This product is supplied as a research-use small molecule intended for biochemical, cellular, or biophysical investigations. No specific biological target, pathway, or mechanism is provided in the Product Data for ACT-451840.
Intended use domain: Chemical biology and discovery research where discrete organic ligands are evaluated for binding, modulation, or probe-like behavior in vitro or in cell-based systems.
Target information: Not specified for this item; consult primary literature or internal screening data if linking to a defined target. Verify identity via CAS 1839508-99-4 or PubChem CID 53303762 before assigning any target annotations.
Mechanistic considerations (general): Depending on structure, small molecules may act through competitive binding, allosteric modulation, covalent interaction (if electrophilic motif is present), or pathway perturbation. Such attributes must be experimentally established for the specific lot and form.
Off-target and assay-interference risks (general): Assess PAINS/REOS filters, redox activity, aggregation (use detergent controls), fluorescence interference, and colloidal behavior. Perform orthogonal assays and counterscreens to validate specificity.
Research use limitation:
For research use only. Not for human or veterinary use. Avoid any claims of therapeutic effect; derive biological conclusions strictly from controlled experiments and replicate datasets.
Buffer Applications
This item is a discrete organic small molecule rather than a buffering agent. It does not function as a classical buffer system.
Practical considerations for assay buffers (general guidance):
Prepare compound stock in DMSO and dilute into physiological buffers (e.g., PBS, HBSS, HEPES-buffered media) keeping final DMSO at assay-compatible levels (typically ≤0.1–1% v/v).
If the compound is weakly basic or acidic (unknown here), buffer capacity near its pKa can influence apparent solubility and activity; adjust buffer ionic strength and pH accordingly after confirming ionization properties from the CoA/literature.
To minimize adsorption, include 0.01–0.1% nonionic surfactant (e.g., Pluronic F-127 or Tween-20) where compatible with the assay and after interference testing.
Conclusion: Use standard biological buffer systems appropriate to your assay. This compound itself is not a buffer and has no typical electrophoresis or cell culture buffering applications.
Green Alternatives
Green chemistry comparisons are typically applicable to solvents and bulk reagents. For a discrete screening compound like ACT-451840, the concept of a “green alternative” does not directly apply to the compound itself.
However, greener choices can be made in how you handle and formulate the compound:
Prefer lower-toxicity, high-biodegradability solvents for workup and cleaning (e.g., ethanol, isopropanol) where compatible.
For chromatographic analyses, consider aqueous-compatible methods (e.g., high aqueous mobile phases with short gradients) to reduce acetonitrile use, when the compound’s retention allows.
Minimize DMSO volumes and prepare concentrated stocks to reduce total solvent consumption; aliquot to avoid freeze–thaw waste.
Illustrative solvent comparison (general, not item-specific):
DMSO vs. alternatives: DMSO provides unmatched solubilizing power for diverse libraries but has high boiling point and energy cost for removal; MeCN and EtOH are easier to remove but may not maintain solubility.
Waste handling: Segregate halogenated vs. non-halogenated solvent waste; avoid chlorinated solvents unless necessary for analysis or stability.
Bottom line: Optimize the surrounding workflow (solvents, purification, analytics) for greener impact, as the molecule itself is not replaceable in screening scenarios.
Pharmaceutical Uses
No pharmacopeial status or excipient role is provided for this product. It is supplied strictly for research use as a small-molecule screening compound.
Regulatory status: Research-use only; not GMP; not intended for API manufacture or clinical use.
Typical roles in R&D (general):
Reference compound or comparator in preclinical in vitro studies.
Tool molecule for target/pathway interrogation in discovery research.
Potential starting point for SAR and medicinal chemistry optimization campaigns.
Formulation notes for in vitro studies (general):
Prepare concentrated DMSO stocks and dilute into suitable media just prior to dosing. Use matched vehicle controls at identical final solvent percentages.
For in vivo studies, this catalog item is not designated for such use. If formulation R&D is conducted in a non-clinical context, thoroughly confirm identity, purity, salt form, and stability, and follow institutional approvals and regulations.
Documentation:
Cite as “ACT-451840, Moligand™ grade (Aladdin Scientific, SKU A607393)” with batch/lot details. Include exact solvent system and concentration used. Avoid any therapeutic or clinical claims.
Physical Properties
Item-specific physicochemical specifications are not included in the provided Product Data. Do not use the following as specifications; confirm all numeric values on the CoA for the supplied lot.
Molecular weight: Not specified for this item; refer to CoA/Spec Sheet.
Molecular formula: Not specified for this item; refer to CoA/Spec Sheet.
Appearance: Not specified for this item; refer to CoA/Spec Sheet.
Melting point (literature/where available): Not specified in Product Data. Check database entries linked to CAS 1839508-99-4 or PubChem CID 53303762 for indicative ranges; treat as non-spec.
Boiling point, density, refractive index, logP, pKa: Not specified for this item; refer to CoA/Spec Sheet.
Solubility (general guidance for library compounds; not a specification):
Often soluble in polar aprotic solvents such as DMSO and DMF for stock solutions (10–50 mM typical screening stocks). Actual solubility must be verified experimentally.
Aqueous solubility may require co-solvents (≤1% DMSO or ≤5% ethanol) or pH adjustment depending on ionizable groups.
Practical notes (general):
Use a small test dissolution (e.g., 1–2 mg) to determine optimal solvent system before preparing bulk stocks.
If the compound is crystalline/solid, gentle warming (≤40 °C) and sonication can aid dissolution in DMSO; avoid prolonged heating.
Record and report the exact solvent composition used for assay reproducibility.
Quality & Grades
Grade/Purity: Moligand™ (item-specific). This denotes a small-molecule ligand/library quality suitable for biochemical and cellular screening, hit validation, and SAR exploration. While typically of high chemical purity, Moligand™ is optimized for discovery workflows rather than for GMP or clinical applications.
What Moligand™ generally implies (context, not a specification):
Emphasis on identity confirmation (e.g., NMR/MS) and assay-ready performance (e.g., solubility in DMSO) appropriate for screening collections.
Not manufactured under GMP. Not intended for human or veterinary use.
UV cutoff, trace metals, water/peroxide content, and chromatographic absorbance specs are not defined here and must not be inferred.
Item-specific notes:
Purity percentage, residual solvents, and detailed analytical methods: Not specified for this item; refer to CoA/Spec Sheet.
Stabilizers, salt form, counter-ions: Not specified for this item; refer to CoA/Spec Sheet.
Practical guidance:
For analytical work (e.g., LC–MS quantitation), verify purity on receipt and document any form differences (free base vs. salt) that can affect molarity.
When comparing data across studies, cite the source as “Aladdin Scientific ACT-451840, SKU A607393, Moligand™ grade” and include the lot number.
Reaction & Applications
This product is primarily intended as a screening/ligand small molecule (Moligand™ grade) for discovery biology and chemical biology, not as a general-purpose synthetic reagent. As such, classical reaction application notes (e.g., as a catalyst, base, or solvent) are not typically applicable.
Relevant applications for this item type:
Biochemical and cell-based screening as a discrete organic small molecule for target engagement studies.
Structure–activity relationship (SAR) exploration in hit validation workflows.
Reference control or comparator compound in profiling panels when aligned with the same CAS/CID entry.
If using in chemical reactions:
Without disclosed functional groups, no specific reactivity guidance can be provided. If derivatization is planned, first confirm the exact structure (SMILES/InChI) and functional group tolerance, then consult literature for compatible transformations.
Practical considerations:
Ensure accurate molarity by using the correct molecular weight and form (free base/salt) from the CoA.
Assess stability in the intended medium (DMSO, buffer) by LC–MS over the experiment timescale to rule out hydrolysis or oxidation.
For photolabile motifs (unknown here), protect from strong light during handling.
Reaction Conditions
Classical reaction condition guidance (temperatures, catalysts, yields) is not applicable without a known structure and defined functional groups. This product is intended primarily as a screening compound.
If you plan to modify the molecule (general guidance only):
Amide couplings: Typical reagents include HATU/DIPEA or EDCI/HOBt in DMF/MeCN at 0–25 °C; monitor for overacylation if multiple nucleophiles are present.
Cross-couplings (if aryl halides/boronates exist): Pd-catalyzed Suzuki–Miyaura (aqueous-organic, 25–80 °C) or Buchwald–Hartwig aminations (Pd, 60–110 °C) under inert atmosphere.
Heteroaromatic substitutions (if activated rings present): SNAr in DMSO/DMF with alkoxides/amines at 25–100 °C.
Redox adjustments: Mild hydrogenations (H2, Pd/C) or oxidations (m-CPBA for N-oxides, if applicable) with careful control to avoid over-oxidation.
Stability and handling during reactions:
Validate thermal stability by DSC/TGA if heating above 80 °C is planned.
Protect from moisture/air if hydrolyzable motifs are suspected; use an inert atmosphere (N2/Ar) as a precaution.
All conditions above are illustrative, literature-type examples and not specific to ACT-451840. Derive actual conditions from the confirmed structure and small-scale feasibility experiments.
Safety & Handling
Hazard classification details are not provided for this item. Treat as a research chemical of unknown toxicity and consult the SDS for authoritative information.
GHS classification, signal word, H-statements, pictograms: Not specified for this item; refer to SDS.
General PPE: Lab coat, safety glasses, and suitable gloves (e.g., disposable nitrile). Use additional respiratory/skin protection if aerosols or dust may form.
Engineering controls: Handle in a fume hood to minimize inhalation exposure. Avoid generating dust; keep containers tightly closed.
Incompatibilities (general): Avoid strong oxidizers and strong acids/bases unless compatibility is confirmed from structural information. Segregate from foodstuffs and incompatible reagents.
First aid (general overview; defer to SDS):
Inhalation: Move to fresh air; seek medical attention if symptoms occur.
Skin contact: Wash with soap and water; remove contaminated clothing.
Eye contact: Rinse cautiously with water for several minutes; remove contact lenses if present and easy to do.
Ingestion: Rinse mouth; do not induce vomiting unless directed by medical personnel.
Fire safety: Use CO2, dry chemical, or foam. Combustion may produce CO/CO2 and nitrogen/halogen oxides depending on structure (unknown here)—use SCBA in fire conditions.
Spill response: Avoid dust, ventilate area, collect with inert absorbent, and dispose according to local regulations.
Special risk notes: For solid library compounds, static and dust control help prevent dispersion; label secondary containers with SKU and batch for traceability.
Solvent Selection
Because structure-specific solubility parameters are not provided, select solvents using best practices for small-molecule screening compounds.
Recommended workflow:
Primary stock solvent: DMSO (anhydrous) is the default for 10–50 mM stocks. Confirm clarity and absence of precipitate after 24 h at room temperature.
Secondary options: DMF or acetonitrile for analytical injections; ethanol or isopropanol for co-solvent systems. Water miscibility will depend on ionizable groups (unknown here).
Assay working solutions: Dilute DMSO stocks into aqueous buffers keeping final DMSO ≤0.1–1% v/v (as tolerated by the assay system). Pre-wet tips and mix thoroughly to avoid microprecipitation.
Polarity and miscibility (general guidance):
Polar aprotic solvents (DMSO, DMF, MeCN) maximize dissolution of diverse chemotypes.
For lipophilic scaffolds, add a small fraction of co-solvent (e.g., 0.5–2% DMSO or 2–5% MeCN) to assay buffers to maintain solubility.
Practical tips:
Perform a small-scale cosolvent screen (DMSO, DMF, MeCN, EtOH) with visual inspection and analytical check (HPLC/UPLC) to ensure monomodal peak shape.
Filter stocks (0.2 µm PTFE for organics) only if necessary; avoid adsorption losses by minimizing filter area.
Document exact solvent composition on vials to ensure reproducibility across campaigns.
Storage & Reconstitution
Storage conditions (item-specific): Room temperature (as provided in Product Data). Protect from excessive heat and direct sunlight. For long-term stability of prepared solutions, colder storage is often preferable (see below).
Shipped in: Not specified for this item; refer to CoA/Spec Sheet.
Appearance: Not specified for this item; refer to CoA/Spec Sheet.
Reconstitution and solution handling (general guidance for small molecules):
Solid form: If supplied as a solid, store tightly capped in a desiccator or with desiccant to minimize moisture uptake. Equilibrate to room temperature before opening to avoid condensation.
Stock solutions: Prepare in anhydrous DMSO at 10–50 mM. Aliquot into inert, airtight vials or plate wells. Label with concentration, solvent, date, and lot.
Solution storage: For maximum stability, store DMSO stocks at −20 °C or −80 °C, protected from light; avoid repeated freeze–thaw by using single-use aliquots. Verify stability by LC–MS/UPLC periodically.
Aqueous working solutions: Prepare fresh just before use. If storage is necessary, keep at 2–8 °C for the shortest feasible time and inspect for precipitation or degradation prior to use.
Disposal: Dispose of unused material and solutions in accordance with institutional and local regulations for organic chemical waste.
Note: Where information is not specified above, consult the product’s CoA and SDS for authoritative, lot-specific guidance.
Structure & Identity
This item is supplied as a catalogued small-molecule screening compound under the trade name ACT-451840. The detailed structural identifiers for this specific lot are limited in the provided Product Data.
InChIKey: 32102 (as provided; appears non-standard/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 context):
As a library/ligand-like small molecule, ACT-451840 is expected to be an organic, non-polymeric entity intended for target screening and SAR campaigns. Specific ring systems, heteroatoms, stereocenters, and functional group assignments are not disclosed in the Product Data and should be confirmed from the Certificate of Analysis.
2D structure description (general note):
Without the SMILES/InChI, a definitive 2D depiction cannot be provided here. For unambiguous structure and atom connectivity, consult the CoA, SDS, or authoritative databases cross-referenced by the CAS and CID above.
Synthetic Utility
ACT-451840 is provided as a finished small molecule for screening rather than as a building block. Without disclosed structural details (SMILES/functional groups), specific synthetic transformations cannot be recommended.
General considerations if derivatization is contemplated in a research setting:
Confirm the exact structure and functional group map (from CoA or primary literature linked to CAS 1839508-99-4, CID 53303762).
Identify handles amenable to diversification (e.g., aryl halides for cross-coupling, amines/acids for amide coupling, heteroaryl nitrogens for N-oxidation or SNAr). Plan orthogonal protection as needed.
Assess stability toward common conditions (bases, acids, oxidative reagents) using small-scale tests before committing to multi-step routes.
If chiral centers are present, determine stereochemical assignment and consider enantioselective synthesis or chiral resolution strategies.
Analytical support:
Track reactions with orthogonal methods (LC–MS, 1H/13C NMR, UPLC-UV) to detect degradation pathways.
Establish an HPLC method with clear baseline resolution for parent and potential regio/diastereomers.
Note: Because item-specific structural information is not provided here, treat all synthetic ideas as provisional until verified against the authoritative structural record for this CAS/CID.
Target Specificity
No target specificity information is provided in the Product Data for ACT-451840.
Antigen/target name: Not specified for this item; refer to primary literature or internal screening data.
Species reactivity, clone, isotype: Not applicable (small molecule, not an antibody/reagent protein).
Guidance for users:
If a specific biological target is intended, verify alignment between your target annotation and the exact structure/lot by cross-referencing CAS 1839508-99-4 and PubChem CID 53303762.
Use orthogonal assays and appropriate controls to confirm on-target activity and exclude common assay interferences.
Conclusion: Target specificity must be established experimentally for your application; none is asserted or implied by this catalog entry.
Frequently Asked Questions
How should this product be stored?
Store at room temperature.
What is Moligand??
Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.
What are the CAS number, molecular formula and molecular weight?
The CAS Number is 1839508-99-4. InChIKey BQZUYCCCNXOADJ-TVNMEPFQSA-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.
Need help choosing the grade?
Our grade selection guide covers purity, stabilizer status, and application suitability for all variants in our catalog.
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