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
No validated application protocols are provided for this item.
General laboratory use protocols (guidance):
Stock solution preparation: Weigh under dry conditions; dissolve in high-purity DMSO to a convenient concentration (e.g., 10–100 mM), vortex and briefly sonicate if needed. Record exact concentration by weight-in-volume.
Working solutions: Dilute stocks into assay buffer or media immediately before use. Keep final organic solvent low (typically ≤0.5–1% v/v unless validated otherwise). Inspect for precipitation/turbidity.
Analytical verification: Prior to biological or analytical studies, confirm identity and purity by LC-MS and HPLC/UPLC. For NMR, select an appropriate deuterated solvent after a quick solubility test.
Documentation: Note lot number, preparation date, solvent system, and storage conditions on each vial.
For any specialized application (e.g., crystallography ligands, biophysical binding, or chemical probe studies), develop and validate a fit-for-purpose protocol based on the compound’s verified structure and properties.
Biological Roles
No biological function, target annotation, or pathway assignment is specified for this catalog item. Any biological roles would derive from external literature associated with CAS 87940-60-1 and should be verified independently before use.
Guidance for research use (general):
If deploying as a probe in biochemical assays, ensure the mechanism of action and selectivity are substantiated with orthogonal methods (e.g., enzymatic kinetics, biophysical binding, SPR/DSF/ITC), and verify compound integrity under assay conditions.
Assess common assay interferences:
Colloidal aggregation (counter with low % detergent, dynamic light scattering where applicable).
Redox activity or metal chelation leading to false positives.
Intrinsic fluorescence/absorbance overlapping with reporter systems.
For cell-free systems, confirm lack of pan-assay interference by running counter-screens and using proper controls.
Important: This product is supplied strictly for research use only (non-clinical). No claims are made for diagnostic, therapeutic, or in vivo applications. Consult institutional biosafety guidelines and the SDS prior to biological experimentation.
Buffer Applications
This product is a small organic molecule without an assigned buffering role in this listing. It is not typically employed to set or maintain pH.
Practical notes (general, if solutions are required):
Prepare concentrated stocks in a suitable organic solvent (commonly DMSO) and dilute into the chosen buffer immediately before use to the minimal feasible organic percentage.
Maintain buffer integrity by choosing formulations compatible with the compound and assay readout (e.g., HEPES, PBS, Tris), avoiding precipitation upon dilution. Perform a quick solvent-shift test to confirm solubility.
Filter sterilize assay solutions when needed (0.2 µm PTFE/nylon depending on solvent composition).
Green Alternatives
Greener choices primarily relate to solvent systems and work-up conditions used with this compound, since the molecule’s structure-specific hazards are not provided.
Prefer bio-based or greener solvents where compatible with solubility and assay constraints:
Replace dichloromethane/chloroform with ethyl acetate, 2-MeTHF, or cyclopentyl methyl ether (CPME) for extractions/reactions when feasible.
Consider MeTHF/CPME over THF for peroxide and stability advantages in some workflows.
Use acetonitrile judiciously; for LC, maintain minimal volumes and recover via solvent recycling.
Minimize DMSO concentrations in biological assays to ≤0.5–1% v/v when possible to reduce environmental load and assay interference.
Adopt microscale screening and high-throughput formats to reduce solvent usage and waste.
Implement closed-loop solvent capture and distillation for recovery of ACN, MeOH, and EtOH in analytical and prep workflows.
Trade-offs:
2-MeTHF/CPME can have higher background in certain detectors and different miscibility profiles; validate before wholesale substitution.
Water-rich systems are greener but may be incompatible with poorly soluble or hydrolytically sensitive analytes.
Summary table (general):
DCM → Ethyl acetate/CPME (lower toxicity, similar function)
THF → 2-MeTHF/CPME (less peroxide formation; different polarity)
Select alternatives empirically for this compound’s actual solubility/stability profile.
Pharmaceutical Uses
No excipient role, pharmacopeial status, or formulation use is specified for this item. This product is provided for laboratory research only and is not intended for therapeutic, diagnostic, or clinical use.
Process/formulation considerations for research contexts (general):
If evaluating in preclinical in vitro systems, standardize solvent vehicle (e.g., 0.1–1% DMSO in buffer) and document lot, concentration, and storage history.
For exploratory formulation science (non-clinical): assess solubility enhancement using cosolvents, pH adjustment (only if ionizable groups are confirmed), or cyclodextrin inclusion—always confirm chemical stability.
Avoid any implication of human/animal administration. Follow institutional policies for disposal of unused materials and solutions.
Physical Properties
Item-specific physicochemical data are not included in the present record. Where values are absent, consult the CoA/Spec Sheet or primary databases and confirm experimentally on your system.
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 point (literature): Not established here; consult CAS/PubChem references and verify.
Boiling point (literature): Not established here; consult references.
Density (literature): Not established here.
LogP/logD (literature/computed): Not established here; if needed, compute from a confirmed SMILES using trusted software and validate experimentally.
pKa(s) (literature/computed): Not established here.
Refractive index: Not applicable unless liquid; value not provided.
Aqueous solubility: Not specified; perform a small-scale solubility screen.
Practical guidance for unknowns (general):
Begin with a tiered solvent screen (DMSO → DMF/NMP → MeOH/EtOH → acetonitrile → aqueous buffer with co-solvent) at room temperature and mild warming (≤40 °C). Avoid prolonged heating if stability is unknown.
Use sonication and serial dilution to reach desired assay concentrations. Filter through 0.2 µm PTFE when feasible.
For hygroscopic or polymorphic solids, equilibrate unopened vials to ambient temperature before opening to minimize moisture condensation.
All numerical specifications, if required for regulated work, must be taken from the official CoA for this SKU/lot.
Quality and Grades
Grade/Purity: Not specified for this item; refer to CoA/Spec Sheet.
Interpreting unspecified quality information:
For screening compounds and discovery chemistry, purity of ≥95% (HPLC/UPLC) is commonly targeted, but this is not guaranteed unless stated on the CoA. When grade is unspecified, treat the material as research-grade and confirm suitability for your application.
If UV-sensitive assays (e.g., LC-UV kinetic readouts) are planned, request or generate a UV/Vis spectrum to assess baseline absorbance and potential interferences.
If chiral integrity is relevant, confirm enantiomeric/diastereomeric purity by chiral HPLC or NMR methods. No stereochemical specification is provided in this listing.
Recommended incoming QC (general best practice):
ID: HRMS and 1H NMR match with a trusted reference (sourced via CAS 87940-60-1 / CID 65659).
Purity: HPLC/UPLC (PDA, and MS if available); consider orthogonal methods (GC, CE) if volatility/charge allows.
Water/Residual solvents: Karl Fischer for water if hygroscopicity is suspected; residual solvent screening by GC if purity is critical.
Documentation:
For regulated or publication-critical projects, archive the CoA, SDS, chromatograms, and spectra with the lot number. Absent catalog specs should be considered undefined until verified in-house.
Reaction and Applications
This product is listed as a small-molecule/compound library member rather than a general-purpose synthetic reagent. Without confirmed structure or functional groups, specific reaction roles cannot be assigned for this item.
If you intend to use Eprobemide in synthesis (general guidance):
Perform a rapid functional-group survey via spectroscopic data (1H/13C NMR, IR) to infer nucleophilicity/electrophilicity and possible reactivity domains (e.g., amide, amine, aryl halide). Do not assume reactivity without confirmation.
Run micro-scale test reactions under mild conditions first, monitoring by TLC/UPLC-MS to assess stability to bases/acids, oxidants/reductants, and transition-metal catalysts.
If the scaffold contains sensitive motifs (unknown here), avoid strong bases (e.g., t-BuOK, NaH) and high-temperature conditions until stability is established.
Applications as a screening compound (most likely use case):
Creation of concentrated DMSO stocks for biochemical or cell-free assays.
Inclusion in chemical genetics or fragment-to-lead workflows, accompanied by orthogonal confirmatory assays to deconvolute artifacts (e.g., redox cycling, aggregation). Utilize detergent controls and PAINS filters where appropriate.
Documentation:
Record batch/lot, solvent, concentration, and storage history with each experimental result to ensure traceability, particularly when potency or activity will be compared across laboratories or time.
Reaction Conditions
No reaction conditions are specified for this item. Because the structure and functional groups are not provided, standard conditions cannot be recommended with confidence.
General approach to establishing conditions (if using in synthesis):
Start with mild, chemoselective transformations and monitor by LC-MS to gauge compatibility with bases/acids and common catalysts.
Evaluate solvent effects by screening 2–3 orthogonal media (e.g., DMSO, MeCN, 2-MeTHF) at room temperature before moving to elevated temperatures.
For metal-mediated couplings (only if a suitable handle exists), begin with well-behaved catalysts (e.g., Pd for aryl halides) under ligand sets known for broad scope, and confirm the presence of the required functional handle first.
Keep reaction times short initially (0.5–2 h) with time-course sampling to minimize degradation of unknown-sensitive motifs.
All conditions must be established empirically once the chemical structure is confirmed and purity verified.
Safety and Handling
Safety details specific to this item are not listed in the current record; defer to the SDS for authoritative guidance.
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 for small organic molecules:
PPE: Lab coat, safety glasses, and appropriate chemically resistant gloves (e.g., nitrile). Use a fume hood to avoid inhalation of dust or vapors.
Incompatibilities: Until functional groups are confirmed, avoid contact with strong oxidizers/reductants, strong acids/bases, and reactive metals. Keep away from ignition sources if volatility is unknown.
Handling: Minimize dust generation and repeated freeze–thaw. For milligram-scale handling, use antistatic tools and weigh boats. Cap vials promptly after use.
First aid (overview): If exposure occurs, follow standard protocols—rinse skin/eyes with water for ≥15 min; move to fresh air if inhaled; seek medical attention and provide SDS to responders.
Waste disposal: Collect in halogenated or non-halogenated organic waste streams per your EH&S guidance; do not discharge to drains.
Stability considerations:
Product data specify cold storage at −20 °C. Maintain the cold chain during receipt and storage (see Storage & Reconstitution tab). If thermal or hydrolytic stability is uncertain, prepare single-use aliquots in dry, oxygen-free solvents, and limit light exposure.
Solvent Selection
Because item-specific polarity and ionization state are not provided, select solvents using a general decision workflow and small-scale solubility screens.
Recommended approach:
Start with high-solvency, assay-compatible vehicles:
DMSO (primary for screening libraries); test up to 10–100 mM stock solutions.
DMF or NMP if DMSO is inadequate and assay permits.
Test polar protic options for hydrogen-bonding solutes:
MeOH or EtOH; then dilute into buffer. Keep final alcohol ≤1–2% v/v in bioassays unless validated.
For less polar solutes:
Acetonitrile, ethyl acetate, or MTBE for chromatography/preparative work.
Aqueous work:
Use buffer + co-solvent (e.g., 0.5–2% DMSO or ACN). Consider cyclodextrin inclusion if low solubility persists.
Practical tips:
Warm gently (≤40 °C) and sonicate; avoid prolonged heating if stability is unknown.
Verify solvent compatibility with plastics (e.g., DMF/NMP can attack some labware) and assay components.
For NMR, begin with DMSO-d6, CD3OD, or CDCl3 based on initial solubility.
Comparison (general):
DMSO: broad solvency, excellent for library stocks; may affect enzymatic assays at >1% v/v.
MeOH/EtOH: volatile, easy to remove; can perturb protein stability.
ACN: UV-transparent, LC-friendly; less effective for strongly H-bonding solutes.
Always confirm solvent choice experimentally for this specific compound.
Storage and Reconstitution
Storage conditions (Product Data): Store at −20 °C. Shipped in an ice chest with ice pads to maintain the cold chain.
Research Use Note: For research use only.
Storage best practices:
Upon receipt, inspect packaging integrity and record lot information. Allow the sealed container to equilibrate to room temperature before opening to prevent moisture condensation.
Store tightly capped in a dry environment at −20 °C. If the compound is hygroscopic or air/light sensitive (not specified), consider secondary containment with desiccant and amber vials.
Avoid repeated freeze–thaw cycles. Prepare single-use aliquots of solids or solutions when feasible.
Reconstitution (general guidance):
Dissolve initially in anhydrous DMSO to create a concentrated stock (e.g., 10–100 mM), then dilute into assay buffer immediately prior to use. Verify solubility and stability at the intended concentration.
For aqueous use, employ co-solvent strategies (≤1% DMSO or ACN) and perform a small-scale precipitation check. Filter solutions through 0.2 µm PTFE if compatible.
Document preparation details (mass, solvent, final concentration, date, operator) on the vial label and in ELN/LIMS.
Stability notes:
Long-term stability parameters (e.g., shelf life, light sensitivity) are not specified for this item; consult the CoA/SDS and confirm experimentally by periodic HPLC/LC-MS of stored stocks.
Structure and Identity
Brief overview: Eprobemide (SKU E412779) is listed in our small-molecule/compound library category. Item-specific structure details are limited in the current product record; use the identifiers below to source primary structural data and confirm identity for your application.
CAS: 87940-60-1
PubChem CID: 65659
InChIKey: 450059 (as provided in product data; note: typical InChIKeys are 27-character hashes—verify against primary databases)
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 guidance):
Without a confirmed structure on file, functional-group and ring-system annotations cannot be provided for this specific lot. Obtain the latest CoA/SDS or consult CAS/PubChem using the identifiers above.
For internal verification, we recommend orthogonal characterization prior to use:
High-resolution MS for exact mass confirmation.
1H/13C NMR in an appropriate deuterated solvent after small-scale solubilization trials.
HPLC/UPLC purity profiling with UV/PDA (and ELSD if chromophores are uncertain).
2D structure description (literature/third-party data): Not provided here. Retrieve the canonical SMILES/InChI from a trusted database using CAS 87940-60-1 and confirm against the material’s spectral data.
Notes:
Any stereochemical information, if relevant, should be confirmed by supplier documentation; none is specified in this listing.
Always cross-check identifiers when integrating the compound into screening libraries or synthetic campaigns.
Synthetic Utility
Specific synthetic applications cannot be assigned without confirmed structural information. If you intend to derivatize or use this molecule as a scaffold, consider the following general workflow:
Establish functional-group inventory by NMR/IR/MS to identify potential handles (e.g., amines for acylation/alkylation, aryl halides for cross-coupling, carbonyls for reductive amination).
Map liability motifs (e.g., anilides prone to hydrolysis, benzylic positions susceptible to oxidation) via small-scale stress testing (acid/base, heat, light, oxidative conditions) while monitoring by LC-MS.
For SAR campaigns, plan divergent synthesis from a common intermediate if feasible (protecting-group strategy guided by functional-group compatibility once known).
If the compound is chiral, validate stereochemical integrity during transformations using chiral HPLC or Mosher analysis.
Absent item-specific data, treat the compound as a potential advanced intermediate or library hit and verify reactivity experimentally before committing to scale.
Target Specificity
Target, binding partner, or selectivity data are not provided for this product entry.
Target name/epitope: Not specified for this item; refer to CoA/Spec Sheet or primary literature via CAS 87940-60-1 / CID 65659.
Species selectivity: Not specified for this item; refer to literature.
If used as a putative probe in discovery biology, independently confirm specificity through:
Orthogonal biochemical assays and counter-screens.
Dose–response characterization with appropriate controls.
Off-target assessment using panels relevant to your biological system.
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