GRADE & PURITYMoligand™?Moligand™ — Aladdin's line of ligands and bioactive small molecules. Use for receptor, pathway, and binding studies needing defined small-molecule tools.≥98%
This compound belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the benzene ring.
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 or protocol recommendations are provided for SS-208.
General protocols for screening compounds (not item-specific)
Stock preparation: Dissolve in anhydrous DMSO to a convenient concentration (e.g., 10 mM). Vortex and sonicate briefly if needed. Filter (0.2 μm PTFE) for particulate removal if appropriate.
Plate handling: Dispense using acoustic or pin tools to achieve desired final assay concentrations with ≤0.5–1.0% DMSO. Include vehicle controls and, if needed, detergent (e.g., 0.01% Tween-20) controls for aggregation-sensitive assays.
Hit confirmation: Re-test across a concentration range (8–12 points) to generate full concentration–response curves. Verify identity/purity of the working lot by LC–MS before advanced studies.
Orthogonal validation: Confirm activity with an independent assay modality (e.g., enzymatic vs. biophysical) and evaluate interference (fluorescence quenching, redox cycling, metal chelation) where relevant.
Note
Adapt conditions to your assay system. For SS-208, consult the CoA for any solubility/stability constraints before plate preparation.
Biological Roles
Item-specific facts (from Product Data)
No biological function, target, or pathway information is provided for SS-208. It is sold for research use only as part of a Moligand™ small-molecule library.
General considerations (not item-specific; no medical/clinical claims)
Screening ligands are often explored for interactions with enzymes, receptors, transporters, or protein–protein interfaces. Any such roles for SS-208 would require experimental determination (binding assays, functional readouts) and are not specified here.
ADME-relevant properties (permeability, metabolic stability, plasma protein binding) are context-dependent and should be profiled empirically if SS-208 advances as a tool compound.
Off-target/assay interference: Compounds may show apparent activity via redox cycling, metal chelation, fluorescence interference, or colloidal aggregation; appropriate counterscreens and orthogonal methods are recommended during hit validation.
Documentation
For any proposed biological role or mechanism for SS-208, cite primary experimental evidence and consult the SDS for safety in biological settings. No therapeutic or clinical applications are claimed or implied.
Buffer Applications
Applicability
SS-208 is a small-molecule screening compound rather than a buffering reagent. It does not constitute a defined acid/base pair for buffer preparation based on the provided data.
Practical guidance (general; not item-specific)
Stock preparation for biological assays commonly uses DMSO, with subsequent dilution into assay buffer (e.g., PBS, HEPES, Tris, or assay-specific media). Maintain final DMSO at levels compatible with your system (commonly ≤0.5–1.0% v/v).
If SS-208 has ionizable groups (consult CoA), buffer pH relative to pKa can strongly influence solubility and apparent potency. Perform pH–solubility scouting where relevant.
Conclusion
There are no buffer system recipes specific to SS-208 in the product data. Use assay-appropriate buffers validated for your biological target/readout.
Green Alternatives
Context
SS-208 is supplied as a Moligand™ small-molecule library member; its primary use is screening rather than process chemistry. Green considerations thus focus on solvent choice, assay miniaturization, and waste reduction.
Greener practices for screening workflows (general; not item-specific)
Solvent hierarchy: Prefer water and aqueous buffers when feasible. For organic stocks, DMSO is widely used but has high COD; consider ethanol or 2-propanol for compatible molecules to reduce environmental load.
Assay miniaturization: Use low-volume plates (1536- or 384-well) to minimize solvent and reagent consumption.
Silica waste from flash: Optimize HPLC prep or use greener stationary phases; recycle solvents when possible
Energy: Store aliquots at −20 °C instead of −80 °C unless stability dictates; consolidate freezer openings to reduce energy use.
Note
Without structural and stability data for SS-208, selection of greener crystallization or reaction media is not applicable. For item-specific solvent/solid-waste guidance, consult the CoA and your institutional green chemistry policy.
Pharmaceutical Uses
Applicability
SS-208 is provided for research use only as part of a Moligand™ compound library. No pharmacopeial status, excipient role, or manufacturing application is specified.
General notes (not item-specific; no clinical claims)
Small molecules identified as hits may later be explored in pre-formulation studies (salt screening, polymorph assessment, stability), but such data are not provided here for SS-208.
If formulation studies are undertaken in research settings, common approaches include DMSO cosolvent systems, cyclodextrin inclusion complexes, or lipid-based vehicles for in vivo tool exploration—subject to institutional approvals and safety review.
Item-specific statement
No pharmaceutical excipient or dosage-form information is specified for this item; refer to the CoA and internal development protocols if moving beyond in vitro research.
Physical Properties
Item-specific facts (from 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.
Literature/general expectations for small-molecule screening solids (context; not item-specific)
Physical state: Many screening compounds are crystalline or amorphous solids at RT.
Typical handling solvents: DMSO (miscible with water upon dilution), DMF, ethanol; aqueous solubility varies widely with structure and salt form.
Hygroscopicity: Variable; check CoA/Spec Sheet.
Thermal behavior: Many drug-like molecules decompose before boiling at ambient pressure; melting points can range broadly (80–250 °C). Use DSC/TGA or CoA for item-specific values.
Do not use the above as specifications. For SS-208, BP/MP/density/solubility/logP/pKa/refractive index are not provided and should be confirmed from the CoA or experimentally determined under your conditions.
Quality and Grades
Item-specific facts (from Product Data)
Grade/Purity: Moligand™
What Moligand™ typically signifies (general description; confirm per item)
Moligand™ denotes inclusion in a curated small-molecule ligand/compound library intended for discovery screening (biochemical, biophysical, or cell-based assays). Emphasis is on cheminformatic diversity, drug-like property space, and reliable identity.
Typical quality controls for such libraries include: structure confirmation (e.g., 1H NMR/LC–MS), purity verification by HPLC/UPLC-UV or LC–MS, and salt/form counterion annotation. The exact acceptance criteria (e.g., purity threshold, water or residual solvent content) are not specified here; refer to the CoA/Spec Sheet for SS-208.
Implications for use
Chromatographic cleanliness: Library-grade materials are generally suitable for HTS and SAR follow-up. For quantitative biology or lead optimization, users may require re-purification or solid-state characterization depending on sensitivity of the assay.
Stabilizers: Not specified for this item; refer to CoA/Spec Sheet. If a stabilizer is present, note potential assay interference and include appropriate vehicle controls.
Documentation: Request lot-specific CoA/SDS to verify identity, purity method (area% vs. weight%), and any salt/hydrate content prior to critical experiments.
Manufacturer applications: Not specified; general screening use implied by Moligand™ designation.
General research applications for Moligand™-type compounds (not item-specific)
Primary/secondary screening: Use in high-throughput screening (HTS), high-content screening (HCS), and biophysical assays (e.g., DSF, MST, SPR) to identify hits and binding ligands.
Chemical biology probes: Starting points for tool compound development following SAR, selectivity profiling, and orthogonal confirmation.
Mechanism interrogation: Phenotypic screening followed by target deconvolution workflows (chemoproteomics, CRISPR modifier screens) once activity is observed.
Orthogonal analytics: LC–MS/MS method development for exposure/uptake studies in cells or microsomes; solubility/permeability assays (shake-flask logD, PAMPA) to characterize developability.
Practical tips
Identity/purity: Verify by LC–MS and, if needed, NMR before critical experiments; track salt/hydrate state for accurate dosing.
Dosing: Prepare DMSO stocks; keep assay DMSO ≤0.5–1.0% v/v unless validated otherwise. Include vehicle controls and, where needed, detergent controls to mitigate aggregation.
Aggregation/assay interference: Screen for PAINS and colloidal aggregation (e.g., detergent-sensitive inhibition, DLS) as part of hit triage.
Stability: Assess stability in assay buffer and upon light/air exposure by LC–UV/LC–MS. Protect from moisture if the compound is hygroscopic (confirm via CoA).
No specific synthetic reaction roles are claimed for SS-208 in the provided data.
Reaction Conditions
Applicability
Specific reaction conditions are not applicable because SS-208 is offered as a screening compound and its functional groups/structure are not provided.
General methodological notes for small-molecule modification (not item-specific)
Solvents: DMSO/DMF/NMP for polar transformations; MeCN/THF/2-MeTHF/EtOH for broader compatibility. Choose greener options where possible.
Temperatures: Many coupling reactions proceed at 25–100 °C; photoredox transformations at ambient temperature under LEDs; avoid conditions that risk degradation of sensitive motifs (nitro, diazo, certain heterocycles).
Catalysts/bases: Pd/Cu/Ni for cross-couplings; carbodiimides or uronium salts for amide formation; organic bases (DIPEA, DBU) or inorganic bases (K2CO3, Cs2CO3) depending on electrophile/nucleophile.
Workup/purification: Favor aqueous workups and non-chlorinated solvents where feasible; use preparative LC for purity-sensitive screening materials.
Note
These are literature-general guidelines, not item-specific instructions. For SS-208, consult structural data before planning any chemical transformation.
Safety and Handling
Item-specific hazards (from Product Data)
GHS Classification: Not specified for this item; refer to SDS.
Signal Word: Not specified for this item; refer to SDS.
Hazard (H-) Statements: Not specified for this item; refer to SDS.
Pictograms: Not specified for this item; refer to SDS.
General laboratory safety guidance (not item-specific; follow SDS first)
PPE: Wear lab coat, safety glasses or splash goggles, and appropriate chemically resistant gloves (commonly nitrile); use in a fume hood to avoid inhalation of dust or solvent vapors.
Avoid: Ingestion, inhalation of dust, contact with skin/eyes. Do not pipette by mouth. Wash thoroughly after handling.
Storage incompatibilities: Segregate from strong oxidizers and strong acids/bases unless compatibility is confirmed by SDS. Keep container tightly closed to minimize moisture uptake and contamination.
First aid (overview): If inhaled—move to fresh air. If on skin—wash with soap/water. If in eyes—rinse cautiously with water for several minutes; remove contact lenses if present and easy to do. If ingested—rinse mouth; seek medical attention as indicated by SDS.
Spill/cleanup: Avoid dust generation. Use inert absorbent for solutions; collect solids by gentle sweeping or HEPA vacuum. Dispose according to institutional and local regulations.
Always consult the item-specific SDS for SS-208 for authoritative hazard classification and response procedures.
Solvent Selection
Item-specific facts (from Product Data)
Structural/ionization information required for precise solvent recommendations is not provided for SS-208.
General guidance for small-molecule library members (not item-specific)
Stock solutions: DMSO is the default for HTS/biochemical assays due to broad solubilizing power and compatibility with aqueous dilution. Prepare concentrated stocks (e.g., 10–50 mM) and store at −20 °C in aliquots to limit freeze–thaw.
Alternative solvents: DMF and NMP offer similar solubilizing capability but can be more cytotoxic or hygroscopic; ethanol or methanol can work for moderately polar molecules; aqueous buffers may be viable for ionizable salts.
Miscibility profile: DMSO is miscible with water and most organics; gradual aqueous dilution helps avoid precipitation for borderline-soluble compounds.
Solubility optimization:
Adjust pH for ionizable compounds (acidic compounds dissolve better at pH > pKa; basic compounds at pH < pKb).
Use co-solvent systems (e.g., DMSO/water, EtOH/water) and surfactants only if compatible with your assay readout.
Warm gently (≤40 °C) and sonicate to assist dissolution; avoid prolonged heating that may cause degradation.
Comparison snapshot (general)
DMSO: maximal solubility, assay-compatible; can affect enzyme activity at >1–2% v/v.
EtOH/MeOH: lower toxicity to some cells than DMF/NMP; limited solubility for highly lipophilic compounds.
Aqueous buffer: best for salts/ions; limited for neutral hydrophobes.
For SS-208, consult the CoA/Spec Sheet for experimentally measured solubility and preferred solvent.
Storage and Reconstitution
Item-specific facts (from Product Data)
Storage Conditions: Store at −20 °C
Shipped In: Ice chest + ice pads
Appearance: Not specified for this item; refer to CoA/Spec Sheet.
General guidance for small-molecule library compounds (not item-specific)
As-received storage: Keep tightly closed in original container under desiccation and inert headspace if available. Minimize freeze–thaw and exposure to ambient humidity.
Reconstitution for assay use: Dissolve the solid (if provided as solid) in anhydrous DMSO to prepare a concentrated stock (commonly 10–50 mM). If provided as a DMSO solution, aliquot upon receipt and store at −20 °C.
Aliquoting: Prepare single-use aliquots in amber vials/plates to limit light exposure and freeze–thaw cycles. Label with compound ID, concentration, solvent, lot, and date.
Stability checks: Periodically assess by LC–MS/UPLC-UV for degradation, especially after multiple thaw cycles or prolonged storage. Avoid repeated warming; thaw on ice and refreeze promptly after use.
Aqueous use: Dilute DMSO stocks into pre-chilled buffer with thorough mixing to mitigate precipitation; verify clarity and, if needed, filter through 0.2 μm PES/RC filters.
For any item-specific stability (e.g., light sensitivity, hydrate/counterion) and reconstitution limits, refer to the SS-208 CoA/Spec Sheet and SDS.
Structure and Identity
Item-specific facts (from Product Data)
Product Name: SS-208 (SKU: S647126)
CAS: 2245942-72-5
PubChem CID: 135348858
InChIKey: Not specified for this item; refer to CoA/Spec Sheet. (Product Data lists "158854", which is not a 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.
Without a structure, specific functional groups, ring systems, and stereochemistry cannot be described for this catalog entry.
For screening compounds, structural metadata typically includes canonical SMILES, InChI, exact mass, and key alerts (e.g., PAINS, REOS). These should be obtained from the CoA/Spec Sheet for SS-208.
2D structure description
Not available for this item in the provided data. Please consult the Spec Sheet to visualize substituent pattern, heteroatoms, and potential H-bond donor/acceptor counts for planning solubility and assay conditions.
Synthetic Utility
Applicability
SS-208 is cataloged as a Moligand™ screening compound rather than a building block or reagent. Without structural information, defined synthetic transformations involving SS-208 cannot be recommended.
General guidance (not item-specific)
If derivatization is desired for SAR or probe development, obtain full structural disclosure (SMILES/InChI) and assess functional handles (e.g., aryl halides, amines, carboxylic acids) for diversification via standard cross-couplings (Suzuki, Buchwald–Hartwig), amide couplings, or reductive aminations.
For target engagement studies, installation of tags (alkynes/azides for click chemistry, photoaffinity groups) requires knowledge of metabolically soft spots and non-critical regions of the scaffold—determined empirically by SAR.
Protecting-group strategy and chemoselectivity depend on heteroatom content and electronics; consult the CoA and, if available, literature precedents for the SS-208 scaffold.
Conclusion
No reagent-grade synthetic utility is claimed for SS-208 in the provided data. Treat it primarily as a screening ligand unless further structure and reactivity data are supplied.
Target Specificity
Item-specific facts (from Product Data)
No target, pathway, or selectivity information is provided for SS-208.
General guidance (not item-specific)
Determine target specificity empirically using panels (e.g., kinases, GPCRs, ion channels) appropriate to your research area. Employ orthogonal binding/functional assays and counterscreens to assess selectivity versus related targets.
Use chemoproteomics or CETSA/TPP for unbiased target identification if phenotypic activity is observed.
Conclusion
Target specificity for SS-208 is not established in the provided documentation; consult your experimental results and, if available, literature reports associated with CAS 2245942-72-5.
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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