This compound belongs to the class of organic compounds known as phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by a phenyl group.
External Descriptors
Pesticides
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.
Certificati (CoA, COO, BSE/TSE e tabella di analisi)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Proprietà chimiche e fisiche
Peso molecolare
460.800 g/mol
XLogP3
4.600
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
9
Rotatable Bond Count
7
Exact Mass
460.073 Da
Monoisotopic Mass
460.073 Da
Topological Polar Surface Area
83.000 Ų
Heavy Atom Count
31
Formal Charge
0
Complexity
621.000
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
Calcolatori di soluzioni
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Recensioni
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Application Protocols
No tested applications, protocols, or recommended dilutions are provided in the Product Data for this item. As such, we do not list validated protocols.
General guidance for small-molecule tool compounds (to be adapted by the user):
Stock preparation: Dissolve in anhydrous DMSO to a convenient concentration (e.g., 10–50 mM), aliquot, and store according to stability data. Filter sterilize (0.22 μm PTFE) if sterility is required.
Cellular assays: Titrate concentrations across at least 6–8 points in half-log steps; keep vehicle constant across all wells. Include cytotoxicity/viability counter-screens.
Biochemical assays: Confirm compound stability in assay buffer and absence of aggregation (e.g., add 0.01–0.1% nonionic detergent if appropriate) and interference with detection modality.
Analytical reference: Prepare calibration curves in matrix-matched solutions for LC–MS/HPLC with at least 6 points, run replicates, and include QCs at low/mid/high levels.
Please validate any working protocol within your specific system and consult literature via CAS 119126-15-7 before finalizing conditions.
Biological Roles
No biological function, target class, or mechanism of action is specified for this item in the Product Data. Therefore, we do not ascribe any biological role or activity claims here.
Guidance for researchers (general):
If you plan to use Flupoxam as a tool compound, consult primary literature and curated databases via CAS 119126-15-7 or PubChem CID 86353 to identify reported targets, pathways, and assay systems. Cross-check multiple sources to confirm consistency.
Establish baseline cytotoxicity/viability windows in your cell system and vehicle controls before probing phenotype or pathway readouts.
Consider orthogonal assays (e.g., biochemical vs. cellular) to confirm on-target effects and minimize confounding artifacts (aggregation, redox cycling, fluorescence interference).
For ADME profiling, determine permeability (e.g., PAMPA/Caco-2), microsomal stability, plasma protein binding, and solubility at physiological pH, if relevant to your program.
Documentation and controls:
Record lot numbers and assay-corrected concentrations to ensure reproducibility.
Include positive/negative controls that are well characterized for the pathway of interest when positioning this compound within a screening cascade.
Note: This product is for research use only. No clinical, diagnostic, or veterinary applications are supported or implied.
Buffer Applications
This product is a small-molecule research compound and is not itself a buffer reagent. Consequently, standard buffer system recipes (e.g., phosphate, Tris, HEPES) are not applicable to the compound per se.
Practical notes for buffer use with small molecules (general):
If preparing aqueous working solutions, dissolve first in a miscible organic solvent (commonly DMSO or ethanol), then dilute into the desired buffer while maintaining a low organic percentage (often ≤0.1–0.5% v/v unless assay tolerates more).
Verify pH stability of the compound across the working buffer range; adjust buffer composition to minimize hydrolysis or oxidation if those risks are known from literature.
Use low-binding plastics or glassware to mitigate adsorption losses of hydrophobic compounds.
For electrophysiology or enzyme assays:
Confirm that the co-solvent and buffer salts do not interfere with the readout (fluorescence, absorbance, luminescence, or ionic currents).
Item-specific buffer properties (pKa, aqueous solubility, stability) are not provided in the Product Data; consult literature or perform preliminary tests.
Green Alternatives
As a bioactive small molecule, Flupoxam itself is not replaced by a “green alternative.” However, greener choices can be made for solvents and auxiliary materials used to dissolve, process, or analyze it.
Greener solvent considerations (general):
Prefer bio-based or lower-toxicity solvents when compatible with your application. Examples include 2-methyltetrahydrofuran (2-MeTHF) over THF for extractions, or ethanol over isopropanol where feasible.
For chromatographic methods, consider water-rich reversed-phase methods that minimize acetonitrile consumption, or replace with ethanol/methanol where separation permits.
For recrystallization or purification (if undertaken), assess ethyl acetate, methyl tert-butyl ether (MTBE), or dimethyl carbonate as alternatives to halogenated solvents.
Comparison (general guidance; applicability depends on compound solubility and stability):
DMSO vs. PEG 400: DMSO offers superior solubilizing power but higher operator exposure risk; PEG 400 can be a lower-volatility vehicle for some in vitro preparations.
Acetonitrile vs. Methanol (HPLC): Acetonitrile provides lower backpressure and better UV transparency; methanol is more benign but may lengthen run times and alter selectivity.
Operational tips to reduce environmental footprint:
Miniaturize assays and use micro-scale preparations to reduce solvent volumes.
Consolidate analytical methods to share gradients and reduce column flushing waste.
Implement solvent recycling where validated for your quality system.
Always verify compound stability and assay performance when changing solvents or workflows.
Pharmaceutical Uses
No pharmacopeial status, excipient role, or manufacturing specification is provided for this item. This product is supplied strictly for research use only and is not intended for human or veterinary use.
Reference material for analytical method development in discovery pipelines (e.g., LC–MS quantitation, stability-indicating HPLC).
Tool compound in target validation or pathway exploration where literature supports such use—verify with CAS 119126-15-7 / CID 86353.
Formulation screening for in vitro studies: assess solubilization strategies (co-solvents, surfactants, cyclodextrins) to support biological testing.
Cautions:
Do not incorporate into clinical formulations. Do not use for diagnostic procedures.
If cGMP or pharmacopoeial compliance is required, a different sourcing strategy and quality package would be necessary.
Documentation:
Retain the batch CoA and SDS in your quality records. If employing as an internal standard or control, generate an in-house certificate indicating purity basis and assigned value with measurement uncertainty where possible.
Physical Properties
Item-specific physicochemical data were not provided in the Product Data. Do not infer values; consult the CoA/Spec Sheet and SDS.
Provided in Product Data:
Appearance: Not specified for this item; refer to CoA/Spec Sheet.
Molecular Weight: Not specified for this item; refer to CoA/Spec Sheet.
Commonly reported properties for small-molecule research compounds (general guidance; not specific to this item):
Melting/boiling point: Not specified for this item; refer to CoA/Spec Sheet or literature via CAS 119126-15-7 / CID 86353.
Density and refractive index: Typically reported for liquids/oils; if this item is a solid (appearance not specified), these may not apply.
Solubility profile: For bioactive small molecules, initial dissolution is often feasible in high-permittivity organic solvents (DMSO, DMF, methanol) before dilution into assay buffers; determine actual solubility experimentally.
LogP, pKa: Not specified for this item; consult literature databases using the identifiers above.
LC–MS: Establish retention time and mass confirmation in at least two orthogonal methods (e.g., C18 and phenyl-hexyl) to capture potential isomers/impurities.
NMR: 1H/13C with appropriate solvent screening (DMSO-d6, CDCl3, CD3OD) to confirm structure.
Water content (KF) and residual solvents: Not specified for this item; refer to CoA/Spec Sheet if available.
Quality and Grades
Item-specific grade and purity are not provided in the Product Data for this SKU. Do not assume analytical, HPLC, or pharmacopoeial grade specifications.
Provided in Product Data:
Grade/Purity: Not specified for this item; refer to CoA/Spec Sheet.
How to interpret common grades (general guidance):
Research grade: Suitable for discovery biology/chemistry; may not include low-UV or trace-metal specifications.
HPLC grade solvent/reagent: Defined by very low UV absorbance and low non-volatile residue—typically relevant for solvents; not applicable unless designated.
Analytical/Reagent (AR) grade: Meets general laboratory analytical standards; exact limits vary by supplier/spec.
Reference standard grade: Typically accompanied by potency/assay value, detailed impurity profile, and certified traceability.
What to expect in the CoA (batch-specific):
Purity basis (e.g., HPLC area %, GC %, or qNMR) and method details.
Identity confirmation (NMR/IR/MS), residual solvent profile, and water content (if measured).
Appearance, lot number, and storage recommendations.
Recommendations:
For quantitative bioassays, establish in-house potency by qNMR or assay-corrected weighing if a certified purity value is not supplied.
For LC–MS bioanalytical work, ensure the impurity profile does not interfere with selected MRM transitions or UV wavelengths.
If you require a specific grade (e.g., ≥98% HPLC), contact us to confirm availability for the current lot.
Reaction and Applications
This product is positioned as a life-science research chemical rather than a synthetic reagent. No manufacturer application notes were provided for chemical reactions, and no target/mechanism information is listed in the Product Data.
Use-cases in research workflows (general, non-clinical):
As a small-molecule tool compound or reference standard in discovery biology, medicinal chemistry SAR, or bioanalytical method development.
Calibration/controls: Prepare standard curves for LC–MS or HPLC quantification in ADME or stability studies if appropriate for your program.
Stability studies: Evaluate solution/thermal stability in assay media and common vehicles to inform screening cascades.
If employing in chemistry contexts:
It is not typically used as a building block or reagent; therefore, named reaction applicability (e.g., cross-coupling, nucleophilic substitutions) is not addressed here. Any derivatization should be guided by the known structure from literature/CoA and standard functional-group compatibility.
Good practices:
Establish batch-specific purity and assay-corrected weights if using quantitatively.
Document vehicle and concentration to control for off-target or vehicle effects in biological assays.
For application-specific literature, consult databases using CAS 119126-15-7 or PubChem CID 86353. Avoid extrapolating pharmacological properties into clinical context; this product is for research use only.
Reaction Conditions
Not typically applicable. Flupoxam is provided as a research compound rather than a reagent for promoting or undergoing standard named reactions, and the Product Data do not include functional groups or reactivity parameters.
If you nevertheless plan transformations (general best practices):
Solvents: Select based on confirmed solubility and functional groups (DMSO, DMF, acetonitrile, toluene, or alcohols, as appropriate). Validate stability by TLC/LC–MS before scaling.
Temperatures: Begin at ambient conditions and escalate cautiously; monitor for degradation products.
Catalysts/Reagents: Choose mild, chemoselective conditions (e.g., Pd-catalyzed cross-couplings only if aryl halides are present; amide couplings under standard carbodiimide/HATU conditions only if carboxyl/amine functions exist). Confirm presence of such groups from literature/CoA first.
Workup: Favor non-aqueous quenches and buffered washes if the compound is base-/acid-labile. Minimize exposure to strong acids/bases and prolonged heating.
Expected yields and times are inherently structure-dependent and are not stated here. Always perform small-scale scouting experiments guided by the confirmed structure and consult primary literature via CAS 119126-15-7.
Safety and Handling
Safety details specific to this item (GHS, signal word, pictograms, hazard statements) are not provided in the Product Data. Always consult the SDS for authoritative information before use.
Provided in Product Data:
Storage Conditions: Room temperature.
GHS Classification: Not specified for this item; refer to SDS.
Signal Word / H-Statements / Pictograms: Not specified for this item; refer to SDS.
General laboratory handling guidance for small-molecule research chemicals:
PPE: Wear lab coat, chemical-resistant gloves (e.g., nitrile), and safety glasses or face shield. Use in a chemical fume hood to avoid inhalation of dust/vapors.
Avoid: Inhalation of dust/aerosols, skin/eye contact, ingestion. Wash hands thoroughly after handling.
Incompatibilities (general): Strong oxidizers, strong acids/bases, and reactive metals may pose risks depending on functional groups; verify once structure/functionalities are confirmed from the CoA/SDS.
First aid (overview; defer to SDS): Inhalation—move to fresh air; Skin—wash with soap/water; Eyes—rinse cautiously with water for several minutes; Ingestion—rinse mouth, seek medical advice. Provide SDS to medical personnel.
Spill response: Avoid dust formation; contain and collect with inert absorbent, place in suitable waste container. Ventilate area.
Waste disposal: Dispose of contents/container in accordance with institutional and local regulations. Avoid release to the environment unless hazard profile confirms minimal risk.
Note: If the compound is moisture/air/light sensitive (not specified here), implement appropriate controls (desiccation, inert atmosphere, amber glass).
Solvent Selection
No item-specific solubility data are provided. The following is general guidance for dissolving small-molecule bioactives like Flupoxam for stock solutions and assays.
General solvent screening strategy:
Primary solvents (high solvating power): DMSO, DMF. Begin with 10–50 mg/mL to assess solubility, then dilute into aqueous media.
Protic solvents: Methanol, ethanol, isopropanol may work where hydrogen bonding is advantageous; verify stability.
Aprotic, moderately polar: Acetonitrile, acetone for chromatography compatibility; check stability and volatility.
Nonpolar: Ethyl acetate, toluene, or MTBE for extraction/partitioning steps when purifying or formulating; use only if compatible with downstream assays.
Aqueous handling:
Direct water solubility is often limited for hydrophobic bioactives. Use co-solvent approaches (e.g., 0.5–2% DMSO or ethanol in buffer) or cyclodextrin-based solubilization where appropriate.
Maintain final DMSO concentration in biological assays typically ≤0.1–0.5% v/v to minimize vehicle effects, unless assay tolerates higher.
Practical tips:
Warm gently (≤40 °C) and vortex/sonicate to assist dissolution; avoid prolonged heating which can promote degradation.
Filter sterilize stock solutions (0.22 μm PTFE for organic-rich solutions) if sterility is required for cell-based work.
Record exact solvent system and concentration for reproducibility and data integrity.
Note: Verify chemical compatibility with plastics; use glass vials for DMSO or solvent-rich mixtures.
Storage and Reconstitution
Storage (from Product Data):
Store at room temperature. If the CoA or SDS for your lot indicates additional precautions (desiccation, light protection, inert atmosphere), follow those instructions.
Reconstitution (general guidance; not item-specific):
Prepare concentrated stocks in a suitable solvent such as anhydrous DMSO or DMF. Typical working stocks for bioassays are 10–50 mM; adjust based on actual solubility and assay requirements.
After dissolution, mix thoroughly (vortex/brief sonication). If particulate persists, confirm solubility limits or consider alternate solvents (methanol, ethanol) and co-solvent systems.
For aqueous working solutions, dilute the organic stock into buffer while maintaining low final co-solvent (commonly ≤0.1–0.5% v/v unless your assay tolerates more). Prepare fresh as needed if stability in water is uncertain.
Aliquoting and stability:
To minimize freeze–thaw and headspace moisture ingress, aliquot stock solutions into single-use vials. If room-temperature storage of solutions is not supported by your stability data, store aliquots refrigerated or frozen per your internal validation.
Protect from contamination. Use clean, dry, chemically compatible containers (glass recommended for DMSO-rich solutions).
Labeling and documentation:
Record preparation date, solvent, concentration, and lot number on each aliquot. Retain CoA and SDS for reference.
Research Use Note (from Product Data): For research use only.
Structure and Identity
Brief overview: Flupoxam is listed here as a small-molecule research chemical in our Life Science category. Item-specific identifiers provided below; structural specifics are not supplied in the Product Data.
SKU: F1035542
Product Name: Flupoxam
CAS: 119126-15-7 (Product Data)
PubChem CID: 86353 (Product Data)
InChIKey: 10947 (Product Data; note this format is atypical for an InChIKey and is shown as provided)
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 (general):
Functional groups, ring systems, heteroatoms, and stereochemistry are not specified in the provided Product Data. For definitive structural features, consult the Certificate of Analysis (CoA) or authoritative databases using the CAS (119126-15-7) or CID (86353).
How to reference in your records:
Use the CAS and CID to pull structure, synonyms, and depiction from literature or cheminformatics resources as needed for registration, ELN linking, or analytical method setup.
Notes on identity confirmation (general best practice):
Verify identity upon receipt via LC–MS and 1H NMR against literature spectra where available.
Record exact batch-specific identifiers from the CoA (lot, purity basis, residual solvents) to ensure traceability.
Synthetic Utility
Flupoxam is offered as a research compound, not as a generic synthetic building block. The Product Data do not specify functional groups or reactivity, so no reagent-like behavior can be asserted.
If derivatization is within your scope (general considerations):
Confirm the full structure via literature/CoA before planning transformations. Functional-group compatibility, protecting-group requirements, and chemoselectivity will depend entirely on the confirmed scaffold.
Map potential handles (e.g., halogens, nitriles, carboxyls, amines) from literature data, then plan mild transformations to avoid scaffold degradation if the compound is intended to remain pharmacologically relevant.
When creating bioconjugates or immobilized analogs for affinity studies, select linkers and points of attachment that minimally perturb the known pharmacophore (as determined from SAR literature, if available).
Analytical support:
Employ orthogonal analytics (LC–MS, NMR, HRMS) after any modification to verify integrity and exclude positional isomers.
Because item-specific structural information is not provided here, treat Flupoxam as a final compound rather than a reagent unless you have confirmed, literature-backed functional handles.
Target Specificity
Target, selectivity profile, and mechanism of action are not provided for this item in the Product Data. We therefore make no claims about target specificity.
Recommendations for researchers (general):
Use CAS 119126-15-7 and PubChem CID 86353 to retrieve peer-reviewed information on reported targets or pathways, if any. Cross-validate across multiple sources to avoid propagation of unverified annotations.
Establish your own selectivity panel (biochemical or cell-based) to profile activity across close homologs or off-targets relevant to your biological question.
Report assay conditions (substrate, cofactors, temperature, vehicle, exposure time) alongside IC50/EC50 values to enable reproducibility and comparison.
This product is for research use only; no diagnostic or therapeutic applications are supported.
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