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 trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
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
Item-specific (Product Data)
Manufacturer Applications: Not specified for this item.
General usage templates (not item-specific; adapt after confirming solubility/stability)
Preparation of DMSO stock: Weigh compound quickly in a low-humidity environment. Dissolve to 10 mM in anhydrous DMSO. Vortex and, if needed, sonicate briefly. Filter through 0.22 µm PTFE for sterile applications.
Biochemical assay dosing: Dilute DMSO stock into assay buffer to desired concentrations keeping final DMSO ≤0.5% v/v. Include vehicle controls and serial dilutions (1:3 or 1:2) for potency curves.
Cell culture dosing: Prepare intermediate dilutions in media; typical final DMSO ≤0.1–0.2% v/v. Monitor for precipitation and cytotoxicity of vehicle.
LC/MS reference standard: Prepare 1 mg/mL in MeCN or DMSO, dilute to working levels (10–1000 ng/mL) in 50:50 MeCN:H2O + 0.1% formic acid. Store aliquots at −20°C and minimize freeze–thaw.
Always confirm with the product’s CoA/SDS and your institutional SOPs.
Biological Roles
Item-specific (Product Data)
No biological mechanism, pathway association, or target is specified for St 587 in the provided data.
General guidance (not item-specific)
As a coded small molecule in a screening collection, St 587 would typically be used to interrogate biochemical or cellular processes. Biological role determination depends on experimentally verified targets, phenotypes, and structure-based hypotheses.
If a target is known internally, document: primary/secondary targets, binding mode (orthosteric/allosteric), on/off-target profiles, and species cross-reactivity. Provide assay conditions (substrate, cofactors, temperature), and kinetic parameters if available.
For cell-based work, record permeability, efflux liability, metabolic soft spots, and protein binding. Apply appropriate controls and concentration ranges to avoid assay artifacts.
Note
No medical or clinical claims are made; this material is supplied strictly for research use only.
Buffer Applications
This item is a small-molecule research reagent; it is not a buffering agent. No specific buffering capacity or buffer system association is provided.
Practical notes (general, not item-specific)
If dosing into aqueous buffers, prepare a concentrated stock in a miscible organic solvent (commonly DMSO) and dilute into the target buffer while keeping final organic content low (typically ≤0.5–1% v/v for biochemical assays).
Common assay buffers include: HEPES (pH 7.0–7.5), PBS (pH 7.2–7.4), and Tris (pH 7.4–8.0). Select based on enzyme/target requirements and the compound’s stability profile.
Monitor precipitation or turbidity after dilution; if observed, optimize co-solvent percentage, ionic strength, or temperature.
Green Alternatives
Because the specific structure and solvent requirements for St 587 are not provided, greener choices relate primarily to solvent systems used for handling and assays.
General greener practices (not item-specific)
Prefer bio-derived or lower-toxicity solvents where compatible with stability and assay constraints.
Illustrative comparison (general)
DMSO vs 2‑MeTHF/CPME: DMSO is often required for stock solutions; for synthetic steps or extractions around the molecule, consider 2‑MeTHF or CPME over THF/Et2O where appropriate due to reduced peroxide risk and improved sustainability.
Acetonitrile vs ethanol/IPA: Where chromatographic method development permits, EtOH or IPA can replace MeCN in some LC separations; verify resolution and detector response.
Dichloromethane vs ethyl acetate/Me‑tert‑butyl ether (MTBE): Favor EtOAc or MTBE for workups when feasible.
Operational footprint
Minimize solvent volumes, adopt microscale assays, and implement closed-vial handling to limit emissions. Confirm that greener substitutions do not compromise compound integrity or data quality.
Pharmaceutical Uses
No excipient role, pharmacopeial monograph, or formulation usage is specified for this item. It is supplied for research use only.
General R&D context (not item-specific)
Compounds like St 587 may be employed in discovery-stage studies as tool compounds, SAR probes, or reference controls. Any formulation activities at this stage are typically for preclinical experiments and method development, not for clinical or commercial drug product use.
If formulating for experimental dosing, document vehicle composition (e.g., 10% DMSO, 40% PEG400, 50% saline), concentration limits, and stability. Ensure compliance with institutional guidelines for non-clinical use.
Compliance note
Do not repurpose this material for diagnostic, therapeutic, or human/animal use. It is not manufactured under GMP and carries no pharmacopeial status unless explicitly stated on the CoA.
Physical Properties
Item-specific (Product Data)
Appearance: Not specified for this item; refer to CoA/Spec Sheet.
Physical state (solid/liquid), color, and odor: Not specified for this item; refer to CoA/Spec Sheet.
Melting point / boiling point: Not specified for this item; refer to CoA/Spec Sheet.
Density, refractive index: Not specified for this item; refer to CoA/Spec Sheet.
Aqueous/organic solubility: Not specified for this item; refer to CoA/Spec Sheet.
LogP, pKa: Not specified for this item; refer to CoA/Spec Sheet.
Practical guidance (general, literature-style; not item-specific)
For unknown small molecules, begin with a solubility screen: DMSO (100 mg/mL), ethanol (10–100 mg/mL), methanol, acetonitrile, and PBS with co-solvent (≤2% DMSO) if biological testing is planned.
If crystalline, a melting point determination can assist in confirming identity/quality across lots.
If UV-active, collect a scan (200–400 nm) in a suitable solvent to support purity assessment and method development; note that this is not a specification for this item.
Avoid assigning any numeric property to this catalog item without the product’s CoA/SDS confirmation.
Quality and Grades
Item-specific (Product Data)
Grade/Purity: Moligand™
Purity percentage, stabilizers, metal/anion limits, and analytical specs: Not specified for this item; refer to CoA/Spec Sheet.
What Moligand™ typically implies (general description; not a specification)
Moligand™ indicates a research-grade small-molecule ligand standard curated for screening, target engagement, or SAR exploration. Such materials are commonly supplied at high chemical purity suitable for discovery biology and medicinal chemistry workflows.
Emphasis is usually placed on identity confirmation (e.g., NMR, MS) and chromatographic purity, with residual solvent and counter-ion information provided on the CoA when relevant.
Practical quality notes
Verify lot-specific purity and identification via the CoA prior to use in quantitative biology or analytical qualification.
If low-UV background or LC/MS compatibility is critical, request supporting chromatograms and impurity profiles.
Stabilizers/inhibitors: Not specified for this item; refer to CoA/Spec Sheet. If none are listed, store as directed and minimize exposure to light/moisture/air until stability is confirmed experimentally.
Reaction and Applications
This product is listed under a small-molecule/compound library category and is primarily intended as a research ligand or screening tool. Without a confirmed structure, specific synthetic or reaction roles cannot be assigned.
General applications for coded small molecules (not item-specific)
Cellular assays: Pathway modulation, phenotypic screens, and SAR iteration when analogs are available.
Analytical: Reference standard for LC/MS method development and retention time tracking once identity is confirmed.
If you have the structure
Consider derivatization strategies to append reporter handles (e.g., alkyne/azide for click chemistry) or linkers for pulldown/PROTAC-style probes, ensuring activity is retained.
Reaction planning should be based on the functional groups and stability domains of the specific scaffold (e.g., sensitivity to acid/base, redox, light). Consult primary literature or internal reports for precedent.
Reaction Conditions
No reaction or transformation conditions specific to St 587 are provided.
General guidance (not item-specific)
If St 587 is to be synthesized or derivatized, select conditions based on its functional group map. For example:
Aromatic cross-coupling: Pd catalysts (e.g., XPhos/Pd2(dba)3) in 2‑MeTHF or toluene with aqueous base (K3PO4), 60–100°C.
Reductive amination: NaBH3CN or H2/Pd in MeOH/THF, pH-controlled with AcOH.
Amide coupling: HATU/DIPEA or EDCI/HOBt alternatives with green solvents where feasible.
Validate stability under heat, light, and pH before scale-up. Employ in situ monitoring (LC/MS) to track conversion and byproducts.
Note
The above are literature-style, general ranges and not specifications for this product.
Safety and Handling
GHS and hazard data
Signal word: Not specified for this item; refer to SDS.
Hazard statements (H-codes): Not specified for this item; refer to SDS.
GHS classification and pictograms: Not specified for this item; refer to SDS.
General laboratory precautions (not item-specific; follow SDS)
Use appropriate PPE: lab coat, safety glasses, and chemically resistant gloves.
Work in a chemical fume hood when weighing, dissolving, or transferring powders/solutions to control inhalation exposure and vapors/aerosols.
Avoid ingestion, inhalation, and skin/eye contact. Wash thoroughly after handling.
Ensure compatibility with storage materials; keep away from strong oxidizers/acids/bases until compatibility is known.
First-aid overview (general)
Inhalation: Move to fresh air; seek medical attention if symptoms persist.
Skin contact: Remove contaminated clothing; wash with soap and water.
Eye contact: Rinse cautiously with water for several minutes; remove contact lenses if present and easy; seek medical attention.
Ingestion: Rinse mouth; do not induce vomiting unless directed by medical personnel; seek medical attention.
Waste disposal
Dispose of in accordance with institutional and local regulations. Segregate halogenated vs. non‑halogenated organics if applicable.
Authoritative source
Always defer to the product’s SDS for definitive hazard, handling, and exposure control information.
Solvent Selection
Item-specific (Product Data)
Solubility profile: Not specified for this item; refer to CoA/Spec Sheet.
General solvent strategy for small-molecule research tools (not item-specific)
Stock solutions: Begin with anhydrous DMSO (e.g., 10–50 mM). If required, prepare secondary dilutions into aqueous buffers with final DMSO ≤0.5–1% v/v for biochemical assays or ≤0.1–0.5% for cell work.
Alternative organics: Methanol, ethanol, acetonitrile, DMF can serve when DMSO is insufficient or undesirable. Confirm chemical stability by LC/MS after 24–48 h at intended storage/assay temperatures.
For hydrophobic molecules: Consider co-solvent systems (PEG400, cyclodextrins), or micellar media for screening. Validate that vehicles do not interfere with the readout.
For ionizable molecules: Adjust pH within 1 unit of predicted pKa to enhance aqueous solubility; avoid extreme pH if the scaffold is hydrolytically sensitive.
Comparison (general)
DMSO: Broad solvency, assay-compatible at low %; may extract plastics—use glass vials.
DMF/MeCN: Good solvency; assess toxicity and material compatibility.
EtOH/MeOH: Volatile; convenient for quick prep but may impact biology at higher %.
Storage and Reconstitution
Item-specific (Product Data)
Storage conditions: Room temperature.
Shipped in: Not specified for this item; refer to CoA/Spec Sheet.
Reconstitution solvent and concentration: Not specified for this item; refer to CoA/Spec Sheet.
Practical guidance (general; not item-specific)
Upon receipt, keep container tightly closed, protected from moisture and light. For hygroscopic or light-sensitive materials, consider desiccation and amber glassware.
If preparing solutions, use anhydrous solvents (commonly DMSO) and dispense into single-use aliquots to avoid repeated freeze–thaw. For long-term solution storage, −20°C to −80°C is typical pending stability data.
Record preparation date, solvent, concentration, and observed appearance. Verify stability by periodic LC/MS or HPLC.
Research Use Note
For research use only. Not for human or animal use.
Structure and Identity
Item-specific (Product Data)
Product name: St 587 (SKU S613728)
CAS: 15327-37-4
PubChem CID: 114697
InChIKey: 398988 (as provided; note this is not in standard InChIKey format)
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.
Notes on identity
The provided identifiers are incomplete for an unambiguous structural assignment (missing SMILES; non-standard InChIKey). For definitive structural information, please consult the Certificate of Analysis (CoA), Spec Sheet, or SDS for this specific lot.
General chemistry context (not item-specific)
“St 587” is a short alphanumeric research code that typically denotes a single, discrete small-molecule entity. Without a confirmed structure, functional group analysis, ring systems, and stereochemical description cannot be provided.
If you possess the structure, we recommend documenting: functional groups present (e.g., heteroatoms, aromatic systems), count of rotatable bonds, H-bond donors/acceptors, formal charge, and any stereocenters. This enables rational decisions for solubility, storage, and assay design.
Synthetic Utility
Without a confirmed structure, specific retrosynthetic pathways or named transformations for St 587 cannot be detailed.
General considerations for small-molecule scaffolds (not item-specific)
If the structure is available, identify key functional handles (e.g., amines, halides, nitriles, heteroaryl cores) that enable diversification via cross-coupling (Suzuki, Buchwald–Hartwig), nucleophilic substitution, reductive amination, or late-stage C–H functionalization.
Protecting-group strategy should reflect stability domains of the scaffold (acid/base sensitivity, redox, photolability). Evaluate orthogonality for multi-step sequences.
For library expansion, plan parallel synthesis around a stable core, leveraging robust coupling chemistries and automated purification (mass-directed HPLC).
Analytical support
Establish orthogonal identity confirmation (1H/13C NMR, HRMS, LC/UV/MS purity) and stress-testing (acid/base, oxidative, photolysis) to define stability-indicating methods.
Target Specificity
Item-specific (Product Data)
No target, selectivity profile, or mechanism of action is specified for St 587.
General considerations (not item-specific)
If a biological target is known, report: primary target class (e.g., kinase, GPCR, ion channel), Ki/Kd/IC50/EC50 values, assay format, temperature, cofactors, and selectivity across a relevant panel. Include control ligands and reference standards for context.
Document off-targets and safety pharmacology liabilities early to guide interpretation of phenotypes.
Note
In the absence of item-specific data, target specificity cannot be inferred from the catalog entry.
よくある質問
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.
How should this product be stored?
Store at room temperature.
What are the CAS number, molecular formula and molecular weight?
The CAS Number is 15327-37-4. InChIKey WIAICRSVMJHHJL-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.
Need help choosing the grade?
Our grade selection guide covers purity, stabilizer status, and application suitability for all variants in our catalog.
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.
