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 facts (from Product Data):
No tested applications are provided. The product is designated For research use only.
General protocols for small-molecule handling in research (not item-specific):
DMSO stock solution:
Allow vial to equilibrate to room temperature in a desiccator.
Weigh the desired amount quickly to minimize moisture uptake.
Add anhydrous DMSO to prepare a 10–50 mM stock. Vortex until fully dissolved. If needed, sonicate briefly.
Aliquot into low-bind microtubes under dry air or nitrogen; store at −20°C protected from light.
Working solution preparation:
Dilute stock into assay buffer/media with vigorous mixing to reach target concentration while keeping DMSO ≤0.5–1% v/v (optimize per assay tolerance).
Include vehicle controls at the same DMSO percentage.
Quality controls:
Inspect for precipitation or color change; if observed, re-clarify by gentle warming or adjust dilution strategy.
Confirm concentration by UV-Vis if chromophore is known, or by LC-UV/LC-MS quantitation.
Note: No WB/IHC/IF/FC or other bioassay validations are claimed for this item in the catalog entry; users should optimize conditions for their specific system.
Biological Roles
Item-specific facts (from Product Data):
No biological target or mechanism is specified for this item in the catalog entry.
General context for small-molecule library members (not item-specific):
Compounds in discovery libraries are commonly explored as chemical probes to modulate enzyme activity, receptor signaling, transporters, or metabolic nodes. Their roles in experiments depend on the biological system and assay design.
Best practices: incorporate proper controls (vehicle, positive/negative reference), confirm target engagement with orthogonal assays (e.g., biochemical potency vs. cellular readout), and assess off-target liabilities using counterscreens where feasible.
This product is supplied strictly for research use only. No clinical, diagnostic, or therapeutic applications are claimed or supported.
For target- or pathway-specific information for MF-438 in your project, consult primary literature or internal SAR databases, and verify that any reported properties correspond to the exact structure and lot you are using.
Buffer Applications
Applicability note:
MF-438 is a small-molecule research compound and is not itself a buffering agent. Classical buffer formulations (e.g., phosphate, HEPES, Tris) are not directly applicable to this compound as a reagent.
Practical guidance (general, not item-specific):
When dosing small molecules into aqueous buffers, prepare concentrated DMSO stocks and dilute into the working buffer with vigorous mixing to avoid precipitation. Maintain final DMSO typically at ≤0.5–1% v/v (optimize per assay tolerance).
Common biological buffers compatible with small-molecule dosing include PBS, HEPES, and Tris-buffered saline. Verify compound stability across the buffer pH range used.
If precipitation occurs, consider:
Increasing dilution factor or warming mildly (room temperature) before dosing.
Using co-solvents or carrier systems (0.01–0.1% non-ionic surfactant; or cyclodextrin complexes) after confirming assay compatibility.
For this specific item, no buffer capacity, pKa, or solubility-in-buffer data are provided; consult the CoA/Spec Sheet and perform a small pilot solubility test in your target buffer.
Green Alternatives
Context:
For small-molecule probes supplied as solids, “green alternatives” chiefly relate to solvent and process choices during handling, not replacement of the compound itself.
Greener handling strategies (general; not item-specific):
Prefer aqueous-based assay buffers with minimal DMSO (≤0.5–1% v/v) when biochemical tolerance allows.
Consider bio-based/co-solvents with improved safety profiles: 2-methyltetrahydrofuran (2-MeTHF) or cyclopentyl methyl ether (CPME) for synthetic steps; ethyl lactate for workups; propylene carbonate for certain extractions.
Replace DMF/NMP with safer polar aprotics when feasible (e.g., Cyrene, dimethyl sulfone/propylene carbonate mixtures) after confirming compound stability/solubility.
Use solid-phase or miniaturized assay formats to reduce solvent volumes; adopt 96/384-well low-dead-volume plates.
Tradeoffs to evaluate:
Solubility vs. assay interference: greener co-solvents may limit solubility or introduce background signals.
Stability: some greener solvents contain water/peroxides or have different pH profiles; verify compound integrity by LC-MS after incubation.
Simple comparison (general):
DMSO (benchmark): excellent solvency; reproductive toxin classification; high boiling point complicates removal.
PEG 400: safer handling; viscosity can hinder pipetting/plate uniformity.
2-MeTHF/CPME: greener for synthesis; not typically used in bioassays.
For this item, no greener “substitute compound” is applicable; optimize solvent systems instead.
Pharmaceutical Uses
Applicability note:
This catalog item is designated For research use only and is not intended for human or veterinary use, clinical diagnostics, or as an excipient.
General formulation/manufacturing context (not item-specific):
In preclinical research, small molecules may be formulated for in vivo exploratory studies using vehicles such as aqueous solutions with co-solvents/surfactants (e.g., DMSO/PEG 400/saline; Captisol; 0.5% methylcellulose with Tween-80) or lipid-based carriers. These practices are part of research workflows and do not imply suitability for pharmaceutical manufacturing.
For in vitro assays, DMSO stock solutions are standard, with careful control of vehicle concentration to avoid confounding biological effects.
Regulatory note:
No pharmacopeial grade, excipient status, or GMP/GxP suitability is claimed for this product. Any pharmaceutical application would require separate sourcing under appropriate quality systems.
For this specific item, no excipient function, dosage form guidance, or pharmacopoeial monograph applies.
Physical Properties
Item-specific facts (from Product Data):
Appearance: Not specified for this item; refer to CoA/Spec Sheet.
Many screening library small molecules like MF-438 are crystalline or amorphous solids at ambient conditions.
Typical handling properties to consider: melting point (for thermal characterization), logP/logD (for formulation planning), and solubility in DMSO or organic co-solvents. For this item, exact values are not provided here and should be verified on the CoA.
Do not treat the following as product specifications; they are general expectations for hydrophobic research probes:
Solubility: Often soluble in DMSO; limited solubility in water without co-solvent or surfactant. For this item: Not specified; confirm experimentally.
Partitioning: Lipophilic probes frequently have cLogP > 2 (literature); actual value for this compound should be taken from databases/CoA.
Measurement recommendations:
Determine solubility by preparing a small DMSO stock (e.g., 10 mM) and visually inspecting for clarity; follow with spectrophotometric estimation if needed.
Record DSC/TGA for thermal profile and stability; measure UV-Vis profile to set analytical wavelengths for purity assays.
All numeric physical constants for this catalog item are Not specified for this item; refer to CoA/Spec Sheet.
Quality & Grades
Item-specific facts (from Product Data):
Grade/Purity: Not specified for this item; refer to CoA/Spec Sheet.
General guidance (not item-specific):
Research-use small molecules are typically supplied at high chemical purity to support bioassays and analytical work. Purity is commonly established by HPLC/UPLC with UV/ELSD, alongside 1H NMR and HRMS. Residual solvent and water content may be provided on the CoA.
When “Screening library” or “compound library” categorization applies (as here: 小分子和化合物库), materials are usually QC’d to ensure identity and purity suitable for hit discovery and mechanistic studies rather than GMP uses.
UV-Vis background: For assay development, low baseline absorbance at assay wavelengths (e.g., 254–280 nm, or visible if colored) improves data quality. If an HPLC-grade designation is relevant for solvents, it is not applicable to this solid small molecule.
Stabilizers: If present, they will be declared on the label/CoA; absence of such a note generally implies neat compound. For this item: Not specified for this item; refer to CoA/Spec Sheet.
Recommendation:
Request the lot-specific CoA for: purity (%), analytical method, residual solvents, water content (Karl Fischer), and any counterions/salt form. Verify batch-to-batch consistency before critical studies.
Reaction & Applications
Item-specific facts (from Product Data):
Manufacturer Applications: Not specified in catalog entry; no reaction chemistry claims are provided.
Applicability note:
MF-438 is categorized under small molecules/compound library. It is typically used as a research probe rather than as a synthetic reagent or catalyst. As such, classical reaction applications (e.g., coupling reagent, oxidant, ligand) are not typically applicable.
General research uses of library compounds (not item-specific):
Tool compounds in biochemical, cellular, or phenotypic assays to interrogate pathways. When used this way, prepare well-characterized stocks, track lot numbers, and include vehicle controls.
Structure–activity relationship (SAR) studies: MF-438 can serve as a reference chemotype in analoging campaigns; verify structural identity (NMR, MS) for internal benchmarking.
Analytical applications: Use as a system suitability analyte for LC-MS method development in the relevant polarity/retention window.
Good practices:
Confirm identity/purity on receipt for critical studies (e.g., 1H NMR, LC-MS, HPLC purity at multiple wavelengths).
Assess chemical stability in assay media (time-course LC) to rule out degradation or adsorption.
No specific synthetic transformations or named reactions are claimed for this item in the Product Data.
Reaction Conditions
Applicability note:
This product is not offered as a reagent or catalyst; therefore, prescribed reaction conditions are not applicable.
General guidance for handling in solution (not item-specific):
Stock preparation: Dissolve in anhydrous DMSO to desired concentration (e.g., 10–50 mM). Mix thoroughly and verify clarity. Filter through 0.22 µm PTFE if particulate persists.
Stability checks: Incubate aliquots in intended media (buffer, serum-containing medium, or organic solvent) and analyze by LC at multiple time points (e.g., 0, 2, 24 h) to confirm chemical stability.
Light/oxidation: If the scaffold contains light- or air-sensitive motifs, protect from light and store under inert atmosphere; verify need empirically.
For this specific item, no temperatures, catalysts, or yields are provided because those are not relevant to its intended research-probe use. Refer to the CoA/Spec Sheet for any lot-specific stability notes.
Safety & Handling
Item-specific facts (from Product Data):
Storage Conditions: Store at -20°C
Shipped In: Ice chest + Ice pads
GHS Classification / Signal Word / H-Statements / Pictograms: Not specified for this item; refer to SDS.
General laboratory safety guidance (not item-specific; defer to SDS for authoritative details):
Personal Protective Equipment (PPE): lab coat, safety glasses, and suitable chemical-resistant gloves (e.g., nitrile). Handle in a fume hood to avoid inhalation of dust or aerosols.
Avoid ingestion, inhalation, and skin/eye contact. Wash thoroughly after handling. Do not pipette by mouth.
Incompatibilities: Minimize exposure to strong oxidizers and strong acids/bases unless stability is confirmed. Protect from moisture and prolonged light if the structure contains photosensitive/oxidizable motifs (common in aromatic/heteroaromatic drug-like molecules).
First aid (overview): In case of skin/eye contact, rinse with water for at least 15 minutes and seek medical evaluation. If inhaled, move to fresh air; if ingested, rinse mouth and seek medical attention. Provide the SDS to responders.
Spill response: Avoid dust generation. Cover with inert absorbent, collect in suitable container for disposal according to institutional and local regulations.
Always consult the lot-specific Safety Data Sheet (SDS) for definitive hazard classification and response measures.
Solvent Selection
Item-specific facts (from Product Data):
No solubility data are provided for this item; refer to CoA/Spec Sheet.
General guidance for small-molecule research probes (not item-specific):
Primary stock preparation: DMSO is the default solvent due to broad solvating power and compatibility with biochemical and cell-based assays. Prepare concentrated stocks (e.g., 10–50 mM) and store aliquots at −20°C to minimize freeze–thaw.
Co-solvent systems: For aqueous applications, dilute DMSO stocks into assay buffer to a final DMSO content typically ≤0.5–1% v/v (optimize per assay tolerance). If aqueous solubility is insufficient, consider co-solvents/surfactants (PEG 400, ethanol, Tween-80, Pluronic F-127) or complexation with 2-hydroxypropyl-β-cyclodextrin.
Organic synthesis/analytical work: Common organic solvents include acetonitrile, methanol, ethanol, DMF, and ethyl acetate. Choose based on polarity (dielectric constant), hydrogen-bonding capability, and analyte stability.
Filtration: Use PTFE or PVDF syringe filters for organic-rich solutions; avoid nylon if adsorption is observed.
Quick comparison (general):
DMSO: maximal solubility, assay-compatible; can affect enzyme kinetics at >1%.
DMF: good solvent but less favored in bioassays; hygroscopic.
Acetonitrile: analytical-friendly; lower solvency for very lipophilic compounds.
Ethanol: biocompatible at low %, but limited solvency for highly hydrophobic molecules.
For this specific item, confirm actual solubility and stability in chosen solvents using the CoA and a small pilot test.
Storage & Reconstitution
Item-specific facts (from Product Data):
Storage Conditions: Store at -20°C
Shipped In: Ice chest + Ice pads
General best practices (not item-specific):
Upon receipt, allow the shipping container to warm to room temperature before opening to prevent condensation. Keep the primary container closed until equilibrated.
If supplied as a solid: store desiccated and protected from light at −20°C. After first opening, promptly reseal (preferably under dry inert gas) and return to cold storage.
If preparing solutions: dissolve in anhydrous DMSO (or other suitable solvent), sterile-filter if required, aliquot to minimize freeze–thaw cycles, and store at −20°C. Avoid repeated thawing; thaw on ice or at room temperature, mix, and use promptly.
Stability: Lot-specific stability/shelf-life and any sensitivity to light, air, or moisture are Not specified for this item; refer to CoA/Spec Sheet and verify experimentally for critical applications.
Label aliquots with compound ID (MF-438), concentration, solvent, date, and operator initials. Maintain inventory and temperature logs per lab QA practices.
Disposal: Follow institutional guidelines and local regulations for disposal of organic chemical waste and DMSO-containing solutions.
Structure & Identity
Item-specific facts (from Product Data):
Product Name: MF-438 (SKU: M413656)
CAS: 921605-87-0
PubChem CID: 16042458
InChIKey: Not specified for this item; refer to CoA/Spec Sheet. (Product Data value "249260" is not a valid 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.
General/literature context (clearly labeled, not item-specific):
MF-438 is widely referenced in the literature as a small-molecule research tool. Structural identifiers (e.g., exact SMILES/InChI, formula) should be verified from a primary database record (e.g., the provided CID) or the product CoA before use in cheminformatics workflows.
Structural description guidance (general):
For database registration and ELN use, include: CAS, preferred name, synonyms, exact mass, SMILES (canonical and isomeric), InChI/InChIKey, and stereochemical flags if applicable. If the compound contains heteroaromatics, amide/urea motifs, or halogen substituents (common in medicinal chemistry scaffolds), note ring count, aromaticity, H-bond donors/acceptors, and rotatable bonds. These aid in predicting solubility, permeability, and formulation behavior.
Note: Where structure strings are required (e.g., for docking or property prediction), obtain the definitive structural record from the CoA/Spec Sheet linked to this specific lot.
Synthetic Utility
Applicability note:
MF-438 is supplied as a discrete small-molecule research compound rather than a synthetic reagent or building block. Consequently, “synthetic utility” in the sense of functional group transformations is not typically applicable.
General considerations (not item-specific):
If analog synthesis is planned for SAR studies around this chemotype, map potential derivatization sites (e.g., heteroaryl substituents, amide/urea/ether linkages, halogen handles) and select cross-coupling or nucleophilic substitution strategies accordingly.
Library expansion often employs:
Pd-catalyzed cross-couplings (Suzuki–Miyaura, Buchwald–Hartwig) from aryl halides/boronates.
Amide/urea formation via carbamoyl chlorides, CDI, or HATU/T3P.
Regioselective electrophilic aromatic substitution when activated rings are present.
For analytical/synthetic support, develop robust LC-MS methods and consider orthogonal purity checks (qNMR).
For this item specifically, no reactive handles or functional group details are provided in the Product Data; consult the CoA or primary structural record to plan any derivatization or scaffold modifications.
Target Specificity
Applicability note:
Target specificity data (e.g., enzyme, receptor, or isoform selectivity) are not provided in the Product Data for this item. Unlike antibodies, small molecules do not have clone/isotype metadata; their specificity is determined empirically in biochemical and cellular assays.
Guidance (general, not item-specific):
If using this compound as a tool molecule, establish target engagement via:
Biochemical potency (IC50/Ki) against the primary target.
Selectivity panel across related isoforms or off-targets.
Consider species cross-reactivity in cellular models due to sequence/structural differences in targets.
For this item, any claimed target or selectivity profile is Not specified for this item; refer to primary literature and verify against the exact structure/lot you are using.
Frequently Asked Questions
What is the purity of this product?
This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.
How should this product be stored?
Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.
How is this product shipped?
This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.
What are the CAS number, molecular formula and molecular weight?
The CAS Number is 921605-87-0, the molecular formula is C19H18F3N5OS, and the molecular weight is 421.44 g/mol. InChIKey NVUJDKDVOZVALT-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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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.
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