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.
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
313.300 g/mol
XLogP3
3.100
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
3
Exact Mass
313.05 Da
Monoisotopic Mass
313.05 Da
Topological Polar Surface Area
95.600 Ų
Heavy Atom Count
21
Formal Charge
0
Complexity
403.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
1
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
1
Covalently-Bonded Unit Count
1
Calcolatori di soluzioni
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Recensioni
Recensioni dei clienti
Application Protocols
No vendor-validated protocols are provided for this specific item. The following general procedures are commonly used for small-molecule screening compounds and should be adapted based on assay needs.
General stock preparation:
Allow vial to equilibrate to room temperature in a desiccator.
Prepare a 10–50 mM stock in anhydrous DMSO; vortex and sonicate if needed; pass through a 0.22 µm PTFE filter if particulates persist.
Store working aliquots to avoid repeated freeze–thaw (see Storage & Reconstitution).
In vitro assay dosing:
Dilute DMSO stocks into assay buffer or media with vigorous mixing to a final DMSO content ≤0.5–1% v/v (or per assay tolerance). Include matched vehicle controls.
For light-sensitive assays, minimize exposure using amberware.
Analytical qualification:
Verify concentration by UV (if chromophore known) or quantitative 1H NMR with an internal standard.
Check purity by LC-MS prior to critical experiments and after prolonged storage to confirm stability.
Record-keeping:
Log lot number, preparation date, solvent system, and observed solubility/precipitation behavior in ELNs to ensure reproducibility.
Biological Roles
Item-specific biological function, target engagement, and pathway annotations for Naxillin are not provided in this listing. As a small-molecule library compound, it should be treated as a research probe candidate whose biological profile must be empirically determined in each assay context.
General guidance for library compounds:
Use hypothesis-neutral screening to identify potential activity. Follow with orthogonal assays to rule out artifacts (fluorescence interference, redox cycling, aggregation/colloids, PAINS substructures if applicable).
Establish basic ADME-relevant properties experimentally if needed: solubility versus pH, microsomal stability, plasma protein binding, and permeability (e.g., PAMPA/MDCK), ensuring all data are tied to the lot-specific identity and purity.
Apply counterscreens to assess selectivity and promiscuity, particularly if broad cytotoxicity or multi-target signals emerge.
Important limitations:
No medical, diagnostic, or therapeutic use is intended or permitted. All work is for research use only.
Any literature-reported roles for compounds matching the same CAS should be independently verified against the lot-specific structure, salt form, and stereochemistry to avoid misannotation in databases.
Buffer Applications
This product is not a buffering agent and has no specified acid/base properties in the current listing. Consequently, dedicated buffer system recipes (e.g., phosphate, HEPES, Tris) are not applicable.
Practical notes for assay buffers (general):
When diluting DMSO stocks into aqueous buffers, maintain a constant final DMSO concentration across controls and treated samples (typically ≤0.5–1% v/v).
If precipitation occurs on dilution, add a small amount of co-solvent (e.g., 0.1–1% ethanol or DMF) or a nonionic surfactant (0.01–0.05% Tween-20 or Pluronic F-127), and warm to ambient before mixing.
Filter assay buffers (0.22 µm) to minimize particulate artifacts in optical or cell-based readouts.
Green Alternatives
Because specific solvent/handling requirements for Naxillin are not provided, green chemistry considerations should focus on solvent choices during dissolution, analytics, and any optional synthesis or formulation work.
Greener solvent considerations (general):
Prefer ethanol or isopropanol over methanol where solubility permits due to lower toxicity and better EHS profiles.
For LC separations, optimize water-rich gradients to reduce acetonitrile/methanol consumption; consider methanol over acetonitrile if sensitivity permits.
For non-aqueous manipulations, 2-methyltetrahydrofuran (2-MeTHF) and cyclopentyl methyl ether (CPME) are greener ethers versus THF/Et2O for extractions or reactions (if compatible with the compound).
Illustrative comparison (general):
DMSO vs. DMF: DMSO is often preferable for stock solutions due to a better toxicity profile and lower regulatory concern; DMF is effective but reproductive-toxin classified.
MeCN vs. MeOH: MeOH is generally greener but may impact UV detection sensitivity; MeCN offers lower viscosity and UV cut-off.
Operational tips:
Scale chromatographic purifications to minimize solvent usage; adopt dry-loading and shorter columns where feasible.
Recycle and properly segregate solvent waste streams (halogenated vs. non-halogenated) to facilitate solvent recovery at the institutional level.
Pharmaceutical Uses
No pharmacopeial status, excipient role, or formulation use is specified for this item. Naxillin (SKU N941239) is offered strictly for research use only and is not intended for human or veterinary administration, clinical diagnostics, or GMP manufacturing.
R&D formulation context (general):
For in vitro evaluations, prepare DMSO or ethanol stock solutions and dilute into media/buffers just prior to use to mitigate stability risks.
For in vivo research conducted under appropriate approvals, users must generate their own suitability and safety data; Aladdin does not provide dosing guidance. Selection of vehicles (e.g., PEG400/saline, Captisol, or lipid-based systems) should be based on independent solubility and tolerability studies.
Documentation:
Always reference the SDS and the lot-specific CoA for purity, identity, and storage before incorporating into any development workflow.
Physical Properties
Item-specific physicochemical specifications are not provided in the current listing. Where values are needed for method development or safety assessments, consult the CoA/SDS or trusted databases.
Appearance: Not specified for this item; refer to CoA/Spec Sheet.
Molecular weight: Not specified for this item; refer to CoA/Spec Sheet.
Molecular formula: Not specified for this item; refer to CoA/Spec Sheet.
Melting/boiling points: Not specified for this item; refer to CoA/Spec Sheet.
Density: Not specified for this item; refer to CoA/Spec Sheet.
Refractive index: Not applicable for solids; Not specified for this item; refer to CoA/Spec Sheet.
Solubility guidance (general):
For small-molecule library members of unknown polarity, initial dissolution in anhydrous DMSO (10–50 mM) is commonly successful.
If water solubility is needed, prepare a DMSO concentrate and dilute into assay buffer with surfactant (e.g., 0.01–0.05% Tween-20) while monitoring for precipitation.
logP/logD, pKa: Not specified for this item; refer to CoA/Spec Sheet.
Notes for method development (general):
LC method scouting: begin with reversed-phase C18, 5–95% MeCN/H2O + 0.1% formic or 5–95% MeOH/H2O + 0.1% formic; detect by DAD (200–400 nm) and MS if available.
For solid-state handling, assume hygroscopicity is unknown; minimize atmospheric exposure until the SDS/CoA clarifies sensitivity.
Quality and Grades
Grade/purity: Not specified for this item; refer to CoA/Spec Sheet.
Category: Small-molecule and compound library (screening-grade). These materials are typically intended for discovery biology/chemistry screening, target validation, and SAR exploration under research-use-only conditions.
What “library/screening-grade” generally implies:
Supplied primarily for in vitro and discovery workflows; not intended for GMP or clinical use.
Purity is commonly determined by HPLC/UPLC with UV or MS detection, but the exact threshold (% area by HPLC) and acceptance criteria must be verified on the CoA for the specific lot.
Identity is usually confirmed by MS and/or NMR; again, refer to lot-specific CoA for methods and acceptance limits.
Analytical considerations:
If low-UV applications (e.g., HPLC-UV at short wavelengths) are critical, request a UV trace or perform in-house qualification, as low-level aromatic impurities can influence baselines.
For bioassays, confirm salt form and counter-ions (if any) and adjust concentrations to free-base/free-acid equivalents as needed—information should be in the CoA.
Documentation provided on request:
CoA with purity/identity data and storage notes.
SDS with hazard classification and handling instructions.
Reaction and Applications
This product is offered as a small-molecule library member for screening and discovery. It is not primarily sold as a synthetic reagent, so classical reaction “use-cases” (e.g., coupling reagent, catalyst, base) are not typically applicable.
Research applications (general for library compounds):
Biochemical and cell-based assay screening to identify hits and probe target pathways (mechanistic inference should be validated independently).
Chemoinformatics and SAR exploration when combined with related analogs.
Reference standard development for LC-MS method qualification once identity and purity are confirmed.
If using in chemical synthesis (user-driven):
Without a confirmed structure in this listing, no specific reactivity guidance is provided. If the structure is obtained from the CoA or databases, standard reactivity predictions can be made based on functional groups (e.g., amide stability, halogen substitution patterns, heteroaromatic reactivity, etc.).
Ensure compatibility with reaction conditions by first conducting micro-scale trials and tracking by TLC/LC-MS.
Assay implementation tips:
Prepare DMSO stocks (10–20 mM), filter through 0.22 µm PTFE if undissolved particulates remain, and verify concentration via UV or quantitative NMR when possible.
Include vehicle controls matched to the final DMSO percentage in all assay wells.
Reaction Conditions
No reaction-optimized conditions are provided for Naxillin as it is not offered as a reagent and its structure is not specified in this listing.
General guidance if reactions are attempted (user-driven):
Solvent: Select based on functional group tolerance; begin with polar aprotic solvents (DMSO, DMF, MeCN) for polar substrates or toluene/EtOAc/2-MeTHF for less polar systems.
Temperature: Start at ambient; escalate in 10–20 °C increments with close monitoring by LC-MS/NMR to identify onset of decomposition.
Catalysts/bases/acids: Choose after confirming the presence of compatible functional groups; run parallel small-scale screens to map conditions space.
Workup: Use buffered aqueous quench where acid/base-labile motifs might be present; verify stability across pH 3–9.
Expected yields: Not specified (no literature consensus provided for this item). Document outcomes meticulously to build internal knowledge for this specific structure/lot.
Stability checks:
Perform short isothermal stability tests in intended solvents at assay temperatures (e.g., 25–40 °C, 24–48 h) using LC to detect hydrolysis/oxidation.
Protect from light and air as a precaution until the SDS/CoA clarify photosensitivity or redox liability.
Safety and Handling
Safety data specific to Naxillin (CAS 301176-96-5) are not supplied in this listing. Always consult the SDS for authoritative hazard, exposure, and first-aid 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 laboratory precautions:
Handle in a chemical fume hood; avoid inhalation of dust/aerosols and skin/eye contact.
Wear appropriate PPE: lab coat, safety glasses, nitrile gloves. Use additional protection (respirator, face shield) as indicated by the SDS and risk assessment.
Storage incompatibilities (general):
Until specific functional groups are confirmed, segregate from strong oxidizers, strong acids/bases, and reducing agents. Avoid metal catalysts unless reaction use is intended and risk-assessed.
First-aid overview (general):
Skin/eye contact: Rinse with water for ≥15 minutes; remove contaminated clothing; seek medical advice.
Inhalation: Move to fresh air; obtain medical attention if symptoms persist.
Ingestion: Rinse mouth; do not induce vomiting unless directed by medical personnel; seek medical attention.
Spill response:
Avoid dust; contain with inert absorbent; collect in sealable container for disposal according to local regulations.
Fire-fighting (generic):
Use CO2, dry chemical, or foam; combustion may produce COx/NOx. Firefighters should wear self-contained breathing apparatus.
For all safety-critical use, defer to the SDS and institutional EHS guidance.
Solvent Selection
Given the absence of item-specific solubility/polarity data, a tiered solvent strategy is recommended for small-molecule library members like Naxillin.
Primary stock solvent (typical):
DMSO, anhydrous: robust solvating power across diverse chemotypes; compatible with most biochemical assays at ≤0.5–1% v/v final.
Secondary options (screening in):
DMF or NMP for challenging hydrophobic or H-bonding structures (lab-use only; assess assay compatibility).
MeOH or EtOH for less hydrophobic compounds; often better for preparative dissolution followed by buffer dilution.
Aqueous work:
Prepare high-concentration DMSO stocks (10–50 mM), then dilute into aqueous assay buffers with gentle mixing; include 0.01–0.05% nonionic surfactant if precipitation occurs.
MeCN and MeOH for LC; EtOAc, hexanes, toluene for workup depending on polarity—select empirically after a small-scale partition test (shake-flask water/organic).
Need volatile solvent for evaporation-sensitive steps: MeCN or MeOH; co-evaporate with toluene for azeotropic drying if required.
Documentation: Record actual solvents and concentrations in ELNs to ensure reproducibility across screening campaigns.
Storage and Reconstitution
Storage conditions for this item (as provided):
Storage: Room temperature.
Shipped in: Not specified for this item; refer to CoA/Spec Sheet.
General best practices for small-molecule library compounds:
If long-term storage is anticipated, many labs transfer solids to desiccated, light-protected conditions at ambient or 2–8 °C based on SDS guidance. For DMSO solutions, store aliquots at −20 °C or −80 °C to minimize degradation.
Protect from moisture and light until the SDS/CoA indicate otherwise. Use desiccants and amber vials as precautionary measures.
Reconstitution guidance:
Solvent: Begin with anhydrous DMSO to prepare a concentrated stock (e.g., 10–50 mM). If water solubility is confirmed, prepare mixed-solvent stocks (e.g., DMSO/H2O or EtOH/H2O) as appropriate.
Technique: Warm gently to ambient (or up to ~40 °C if needed), vortex, and sonicate briefly. Avoid prolonged heating.
Aliquoting: Dispense single-use aliquots to prevent repeated freeze–thaw; flush headspace with inert gas if air sensitivity is suspected.
Stability monitoring:
Inspect for discoloration or precipitation before use. Confirm integrity by LC-MS or HPLC at first use and after extended storage.
Notes:
Where any specific limits (e.g., water content, residual solvents, stabilizers) are critical, they are Not specified for this item; refer to CoA/Spec Sheet.
For research use only.
Structure and Identity
Brief overview: This listing is for Naxillin (SKU N941239), supplied as a small-molecule library member for research screening.
Product name: Naxillin
CAS: 301176-96-5
PubChem CID: 6893362 (catalog cross-reference)
InChIKey: 110220 (as provided in Product Data)
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 notes):
Detailed 2D structure, ring systems, and functional groups are not provided in the current product data. Consult the CoA/SDS or authoritative databases (e.g., PubChem entry for CID 6893362) for definitive structural drawings and identifiers.
Stereochemistry: Not specified for this item; refer to CoA/Spec Sheet.
How to reference structure in documentation:
Cite both CAS 301176-96-5 and the product SKU to avoid ambiguity in screening datasets.
When preparing internal records, attach the supplier CoA/SDS where structural identifiers (SMILES/InChI) are present to ensure informatics compatibility (ELN, LIMS, or cheminformatics workflows).
Synthetic Utility
This product is sold as a screening compound rather than as a synthetic building block. Because the structure and functional groups are not detailed in the listing, no specific transformations or named-reaction guidance can be responsibly provided.
General considerations if using as a synthetic intermediate (user-driven):
Obtain definitive structure (including salt form and stereochemistry) from the CoA or primary databases (e.g., PubChem CID 6893362). Identify reactive handles (e.g., aryl halides, anilines, carboxylic acids, nitriles, heteroaryl cores) before planning routes.
Conduct micro-scale feasibility tests to assess chemoselectivity and stability under:
Couplings (amide formations, Suzuki/Negishi if aryl halides present)
Reductions/oxidations (evaluate sensitivity to strong hydride or peroxide conditions)
Heteroatom alkylations/acylations (if nucleophilic amines/phenols are present)
Monitor reactions by LC-MS to avoid misassignments and to detect degradation pathways.
Purification and characterization:
Choose normal-phase or reversed-phase chromatography based on polarity after a quick TLC/LC scouting.
Confirm structure by 1H/13C NMR, HRMS, and, where relevant, 2D NMR and chiral HPLC (if chirality is possible per the known structure).
Target Specificity
Target(s): Not specified for this item; refer to literature and in-house screening data.
Mechanism of action: Not specified for this item; refer to literature and experimental validation.
Species reactivity/selectivity: Not specified for this item; refer to experimental findings.
Notes:
For small-molecule library members, any reported target specificity must be corroborated by orthogonal assays and, when possible, by structure confirmation (NMR/MS) of the tested material to avoid misannotation.
Consider broad counterscreens (cytotoxicity, redox interference, aggregation) early to evaluate assay artifacts.
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