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 dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
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.
Certificats (CoA, COO, BSE/TSE et tableau d'analyse)
C of A & Other Certificates(BSE/TSE, COO):
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Application Protocols
No validated, item-specific protocols are provided. Below are general, research-only guidelines commonly used for small-molecule screening compounds.
Stock solution preparation (general)
Weigh compound quickly to minimize moisture uptake if solid. Prepare 10–50 mM stock in anhydrous DMSO. Vortex and, if needed, sonicate briefly. Filter (0.2 µm PTFE) if particulate persists and stability allows.
Aliquot into low-bind tubes or 96-/384-well storage plates; avoid repeated freeze–thaw by using single-use aliquots.
Assay dosing (general)
Prepare serial dilutions (e.g., 3-fold or 10-fold) in DMSO; back-dilute into assay buffer maintaining final DMSO ≤0.5–1.0% v/v. Include vehicle controls.
Check for precipitation after dilution (visual inspection, light scattering). If needed, adjust dilution scheme or add minimal nonionic detergent compatible with the assay.
Analytical confirmation (general)
Verify identity/purity of working stocks by LC–MS/HPLC periodically. Record exact concentrations using absorbance or quantitative NMR where applicable.
These steps are generic and must be adapted to your assay system and institutional SOPs.
Biological Roles
Item-specific biological function: Not specified for this item; refer to CoA/Spec Sheet and any associated target annotations for CID 427518 if applicable.
General context (not item-specific)
Small molecules in discovery libraries can modulate enzyme active sites, protein–protein interactions, ion channels, transporters, or nucleic-acid-associated processes, leading to measurable biochemical or phenotypic responses in research assays.
Mechanisms include reversible/noncovalent binding, covalent modification (if electrophilic motifs are present), metal chelation, or allosteric modulation—determination requires empirical profiling.
Potential liabilities include nonspecific aggregation, redox cycling, fluorescence/absorbance interference, and membrane disruption at higher concentrations; incorporate controls to differentiate true target engagement from assay artifacts.
No medical or clinical claims are made; this product is for research use only.
Buffer Applications
This product is a discrete small molecule and is not a buffering reagent.
Applicability
Not typically used to prepare or maintain buffer pH.
If the compound is dosed into buffered media, ensure the vehicle (e.g., DMSO ≤1% v/v) and any co-solvents are compatible with the chosen buffer system and biological assay.
Item-specific buffer data (pKa, buffer capacity): Not specified for this item; refer to CoA/Spec Sheet if relevant.
Green Alternatives
Because this listing is a discrete screening compound rather than a process solvent or reagent used in bulk, “green alternatives” considerations primarily concern solvent choice for dissolution, manipulation, and any subsequent synthesis.
Solvent choice for handling (general guidance)
Prefer lower-toxicity, lower-VOC options where compatible with assay: aqueous buffers with ≤1% DMSO, ethanol/water mixtures when feasible.
For synthetic or purification steps involving this compound, consider greener solvents relative to traditional ones:
Replacements to consider: 2-MeTHF vs THF, CPME vs diethyl ether, propylene carbonate or ethyl acetate vs dichloromethane where appropriate.
Comparison (general; not item-specific)
2-MeTHF and CPME: reduced peroxide hazard vs ethers like THF/Et2O; higher boiling points facilitate separations but may complicate removal.
Ethyl acetate: biodegradable and less chlorinated waste compared to DCM; limited for very nonpolar systems.
Waste minimization
Use microscale assays, plate-based formats, and pre-aliquoting to reduce solvent consumption and waste generation.
Item-specific greener alternatives cannot be prescribed without the compound’s structure and properties; consult the CoA and your process safety assessment.
Pharmaceutical Uses
No excipient or pharmacopeial information is provided for this item, and it is supplied strictly for research use.
Item-specific regulatory status: Not specified for this item; refer to CoA/Spec Sheet.
General notes (not item-specific)
In early discovery workflows, library compounds may be used to explore structure–activity relationships (SAR) and physicochemical space but are not formulated as drug products.
If preformulation research is undertaken, assess solubility, stability, and compatibility with common vehicles (e.g., PEG 400, captisol, polysorbates) under research-only protocols and institutional approvals.
This product is not intended for human or veterinary use.
Physical Properties
Because the detailed structure and composition are not provided in the Product Data, definitive physicochemical properties cannot be listed here.
Item-specific values (Product Data)
Appearance: Not specified for this item; refer to CoA/Spec Sheet.
Melting point: Not specified for this item; refer to CoA/Spec Sheet.
Boiling point: Not specified for this item; refer to CoA/Spec Sheet.
Density: Not specified for this item; refer to CoA/Spec Sheet.
Refractive index: Not specified for this item; refer to CoA/Spec Sheet.
Solubility: Not specified for this item; refer to CoA/Spec Sheet.
logP/logD, pKa: Not specified for this item; refer to CoA/Spec Sheet.
General guidance (literature/practice; not item-specific)
For library compounds, initial dissolution is often attempted in anhydrous DMSO (e.g., 10–50 mM stocks), followed by dilution into aqueous buffer with co-solvent control.
If the compound is solid, observe for hygroscopicity or polymorphism upon opening; re-weigh promptly in a low-humidity environment if needed.
If the compound is oil/semi-solid, pre-cool on ice for viscous handling and consider gravimetric dosing.
Always rely on the item’s CoA and SDS for authoritative, item-specific physical data.
Quality and Grades
Item-specific (from Product Data)
Grade/Purity: Moligand™
Specific numerical purity, residual solvents, metals, water, or stabilizers: Not specified for this item; refer to CoA/Spec Sheet.
What Moligand grade typically signifies (general explanation; not a specification)
Intended for small-molecule discovery workflows (biochemical/biophysical screening, target engagement assays, hit validation) where reliable identity and assay compatibility are prioritized.
Lots are commonly accompanied by identity confirmation (e.g., MS, and/or NMR) and a chromatographic purity report; consult the CoA for the actual tests and acceptance criteria performed on this item.
Packaging is generally compatible with DMSO-based dissolution and plate-based dispensing; verify exact container type and fill on the product label.
Practical guidance
Confirm suitability for your assay (UV background, fluorescence interference, aggregators/PAINS risk) empirically.
If ultra-low UV background or metal content is critical (e.g., for photophysical assays or metalloproteins), request the CoA/Spec Sheet for item-specific values and consider pre-treatment (e.g., Chelex) where appropriate.
General applications for Moligand small molecules (general guidance, not item-specific)
Primary use in discovery workflows: biochemical/biophysical screening (enzyme inhibition, binding assays), cell-based phenotypic screens, and orthogonal target engagement methods (e.g., thermal shift, CETSA, SPR, DSF), subject to the compound’s properties and your assay acceptance criteria.
Probe development: following a confirmed hit, derivatives may be prepared for SAR, photoaffinity labeling, or reporter conjugation—pending structural disclosure and IP constraints.
Practical tips
Prepare fresh DMSO stocks; avoid repeated freeze–thaw of working aliquots. Use low-bind consumables to minimize adsorption.
Verify chemical stability in assay buffers (time-course LC–MS), and monitor for redox activity or fluorescence that could confound readouts.
Incorporate counter-screens for pan-assay interference (PAINS), redox cyclers, and colloidal aggregators (e.g., with nonionic detergent controls and enzyme concentration dependence).
Synthetic chemistry use
Without a known structure, specific reaction roles cannot be assigned. If used as a building block, obtain full structural and purity data first and design transformations accordingly.
Reaction Conditions
Specific reaction conditions cannot be provided without a known structure and intended transformation.
Item-specific conditions: Not specified for this item; refer to CoA/Spec Sheet.
General notes (not item-specific)
If derivatization is pursued post-identification, select conditions based on functional group chemistry (e.g., Pd-catalyzed cross-couplings for aryl halides; EDCI/HATU for amide formation; mild oxidants for alcohol-to-aldehyde conversions).
Maintain inert atmosphere and anhydrous solvents for moisture-sensitive transformations. Perform small-scale scouting (0.01–0.1 mmol) prior to scale-up.
Monitor by TLC/LC–MS; isolate under conditions that preserve labile motifs (avoid strong acid/base and high heat unless stability is established).
Safety and Handling
Item-specific safety data (from Product Data)
GHS Classification: Not specified for this item; refer to SDS.
Signal Word: Not specified for this item; refer to SDS.
Hazard Statements (H-codes): Not specified for this item; refer to SDS.
Pictograms: Not specified for this item; refer to SDS.
General laboratory precautions (general guidance; not item-specific)
Handle inside a chemical fume hood with appropriate PPE: lab coat, safety glasses or face shield, and suitable gloves (e.g., nitrile). Change gloves regularly.
Avoid inhalation of dust/vapors and contact with skin/eyes. Prevent ingestion.
Keep away from incompatible materials until identified (strong oxidizers, strong acids/bases, reducing agents). Use segregated secondary containment for unknown-reactivity items.
For spills: contain and collect with inert absorbent (for liquids) or dampen and scoop (for powders) to minimize dust. Dispose of according to institutional hazardous waste protocols.
First aid (overview; defer to SDS): rinse skin/eyes with water for at least 15 minutes; move to fresh air after inhalation; if ingested, do not induce vomiting—seek medical attention.
Special risks (general)
Unknown sensitization, mutagenicity, or aquatic toxicity profiles warrant conservative handling. Treat as potentially harmful until SDS confirms otherwise.
Always defer to the product-specific SDS and institutional EHS guidance.
Solvent Selection
Given the absence of a disclosed structure, begin with broadly compatible screening solvents and then adapt based on observed behavior.
Starting point (general practice)
Prepare a 10–50 mM stock in anhydrous DMSO; verify complete dissolution visually and by LC–MS/HPLC.
For aqueous assays, target final DMSO ≤0.5–1.0% v/v to minimize matrix effects. Use matching vehicle controls.
Secondary solvents/co-solvents (general)
Polar aprotic: DMF, acetonitrile—use sparingly in bioassays and ensure compatibility with plastics.
Protic/alcoholic: ethanol, isopropanol—may aid dissolution; confirm assay tolerance.
Nonpolar: ethyl acetate, toluene—primarily for synthetic work-up rather than bioassays.
Solubility screening workflow (general)
Small-scale tiered test (e.g., 1 mg in 100 µL) across DMSO, DMF, ethanol, and buffered aqueous with 0.5% DMSO/Tween-20 (0.01–0.05%) where appropriate.
If micelle/aggregate formation is suspected, evaluate with kinetic solubility and light scattering.
Notes
Avoid high-pH or strong acid until functional groups are known; unintended degradation/epimerization can occur.
Glass vs. plastic: for hydrophobic/aromatic compounds, prefer glass vials to reduce adsorption losses.
Storage and Reconstitution
Item-specific (from Product Data)
Storage Conditions: Room temperature
Shipped In: Not specified for this item; refer to CoA/Spec Sheet.
Appearance at receipt: Not specified for this item; refer to CoA/Spec Sheet.
General storage guidance (not item-specific)
Store tightly closed in a dry, well-ventilated place, protected from light. Use desiccant for hygroscopic solids. For DMSO stocks, store at −20 °C to −80 °C in aliquots to avoid freeze–thaw; verify that freezing does not cause precipitation or degradation.
Label aliquots with lot number, concentration, and preparation date. Track cumulative time at room temperature during handling.
Reconstitution (general)
For solids: allow container to equilibrate to room temperature before opening to avoid condensation. Weigh quickly. Dissolve in anhydrous DMSO (typical 10–50 mM). If necessary, warm gently (≤40 °C) and/or sonicate briefly.
For oils/semi-solids: warm slightly to reduce viscosity; dose gravimetrically; proceed as above for DMSO dissolution.
Stability
Stability, degradation pathways, and retest date: Not specified for this item; refer to CoA/Spec Sheet and SDS.
For research use only.
Structure and Identity
Brief overview: This listing is part of Aladdin’s Moligand small-molecule screening collection. Structure-level identifiers are largely not provided in the Product Data and should be confirmed against the item’s CoA/Spec Sheet.
Item-specific (from Product Data)
SKU: N612411
Product Name: NSC212069
CAS: N612411 (Note: this does not follow standard CAS formatting; verify on CoA)
PubChem CID: 427518
InChIKey: 26458 (Note: non-typical format for an InChIKey; verify on CoA)
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/placeholder until CoA review)
2D structure description: Not specified for this item; refer to CoA/Spec Sheet.
Functional groups, ring systems, stereochemistry: Not specified for this item; refer to CoA/Spec Sheet.
Practical identity guidance (general)
Use the provided CID (427518) to cross-reference an authoritative chemical record if needed, then reconcile with the Aladdin CoA.
Confirm identity via orthogonal methods prior to critical use (e.g., LC–MS exact mass, 1H/13C NMR, HPLC purity).
Synthetic Utility
Item-specific functional groups and reactivity are not disclosed, so no definitive synthetic roles can be assigned.
Item-specific reactivity: Not specified for this item; refer to CoA/Spec Sheet.
General guidance (not item-specific)
If structural information becomes available, map reactive handles (e.g., aryl halides for cross-coupling, amines/acids for amide coupling, alcohols for esterification/oxidation) and design concise routes to analogs for SAR.
Confirm protecting-group and redox compatibility before multiparallel synthesis. Use LC–MS to track conversions; purify via flash chromatography or prep-HPLC depending on polarity and stability.
For scale-up, perform DSC/TGA and calorimetry where exothermicity or decomposition is possible.
Documentation
Capture complete spectral data (1H/13C NMR, HRMS, IR) and purity by HPLC/UPLC for each analog to maintain traceability in screening campaigns.
Target Specificity
Target annotations, if any, are not provided in the Product Data.
Item-specific target/epitope/biological class: Not specified for this item; refer to CoA/Spec Sheet and any associated database records (e.g., linked to CID 427518) for research context.
General guidance (not item-specific)
Establish specificity via a panel of orthogonal assays (biochemical vs cell-based), counter-screens against related enzymes/receptors, and concentration–response studies.
Evaluate off-target risks using broad binding panels or chemoproteomics where applicable.
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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