This compound belongs to the class of organic compounds known as m-xylenes. These are aromatic compounds that contain a m-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 3-positions.
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 tested application protocols are provided for this item in the Product Data. As a small molecule in a compound library category, typical workflows involve identity/purity verification, stock solution preparation, and downstream screening assays tailored to the researcher’s objective.
Generic protocol framework (adapt to your lab’s SOPs):
Identity and purity check: Acquire 1H NMR and LC-MS. Confirm purity above your internal threshold (e.g., ≥95%) before screening.
Stock preparation: Dissolve in an appropriate solvent (commonly DMSO) to a defined concentration (e.g., 10–50 mM). Filter sterilize if sterility is required (compatible solvents only; PTFE/NY filters). Store in small aliquots to minimize freeze–thaw.
Assay dilution: Dilute into assay buffer/media to the desired working concentration, maintaining an acceptable vehicle level. Verify absence of precipitation by visual check and LC.
Stability check: Incubate a representative working solution under assay conditions and analyze by LC-MS over time to ensure analyte integrity.
Note: All procedures should reference the SDS and the batch-specific CoA. Adjust steps according to the verified physicochemical properties and hazard profile of the compound.
Biological Roles
Item-specific biological function, targets, or pathways for Cymiazole are not provided in the Product Data. No claims are made here regarding biological activity or efficacy. The compound is supplied strictly for research use only.
General considerations for small-molecule library members:
Profiling: If biological testing is intended, begin with broad in vitro panels (e.g., cytotoxicity counterscreens, off-target liability assessments such as hERG binding, CYP inhibition) to define a basic safety/developability envelope.
ADME triage: After confirming the exact structure, consider in silico predictions (cLogP, pKa, TPSA) to anticipate permeability, solubility, and ionization state at physiological pH. Follow with microsomal stability and plasma protein binding as needed.
Target exploration: Phenotypic screening can reveal activity hypotheses, which should then be validated with orthogonal biochemical assays. Ensure frequent-hitter filters (PAINS, aggregator, redox cyclers) are applied once structural alerts are known.
Analytical controls: Use properly characterized reference standards and include vehicle controls (e.g., DMSO ≤1% v/v). Evaluate stability in assay media (time-course LC-MS) to rule out degradation-driven artifacts.
Caution: Until a definitive structure and prior art are confirmed from CAS/PubChem, avoid inferring putative mechanisms, pathways, or targets. Document all results with compound identity/purity annotations to maintain data integrity.
Buffer Applications
Cymiazole is not presented as a buffering reagent, and no acid/base parameters (pKa values or buffering ranges) are provided in the Product Data. Therefore, buffer preparation guidance is not applicable for this item.
Practical note:
If preparing aqueous assay solutions or dilutions, use an appropriate laboratory buffer system (e.g., phosphate, HEPES, Tris) selected for your target pH and analytical compatibility. Determine Cymiazole’s solubility and stability in the chosen buffer only after confirming its structure and ionization behavior.
For LC-MS-compatible work, prefer volatile buffers (ammonium formate/acetate, 2–20 mM) and maintain low organic percentages consistent with analyte retention needs.
Green Alternatives
Because specific uses and physicochemical properties of Cymiazole are not provided, there is no clear, item-specific environmental profile to optimize against. Nevertheless, greener practices can still be applied when handling unknown or sparsely documented small molecules.
General greener strategies:
Solvent selection: Prefer water, ethanol, ethyl acetate, 2-MeTHF, CPME, or propylene carbonate where compatible. Avoid chlorinated solvents unless necessary for selectivity or safety.
Energy minimization: Favor ambient temperature reactions/assays and micro-scale screens. Use microwave or flow chemistry judiciously to reduce time and waste when synthetic steps are involved.
Waste reduction: Consolidate compatible organic wastes; use minimal DMSO/DMF; design assays to operate at low stock concentrations and volumes. Employ sealed 96-/384-well plates to limit evaporative losses and exposure.
Analytical choices: LC-MS with volatile buffers (ammonium formate/acetate) over non-volatile salts when feasible to reduce salt waste and facilitate solvent recycling.
Illustrative comparison (generic):
Traditional: DMF, NMP, dichloromethane for dissolution and workup.
Greener alternative: DMSO or PEG-400 (dissolution), 2-MeTHF/EtOAc/IPA for extractions, supercritical CO2 for certain purifications — if compound solubility permits.
Note: Confirm Cymiazole’s stability and solubility in proposed green media after verifying its structure; prioritize process safety and data quality over substitution when trade-offs arise.
Pharmaceutical Uses
No pharmacopeial listing, excipient role, or manufacturing use is provided for this item. As supplied, Cymiazole is for research use only and is not intended for human or veterinary use, clinical diagnosis, or therapeutic applications.
General, non-clinical considerations:
If used as an internal research standard, document lot-specific purity, salt form, and hydration/solvation state on all worksheets and LIMS entries.
For formulation-relevant studies (e.g., preformulation screening within a research context), confirm solid-state form (XRPD), thermal behavior (DSC/TGA), and hygroscopicity, as these can dramatically affect handling and assay reproducibility.
Avoid implying clinical suitability: No GMP manufacture, stability data for drug product, or regulatory status is provided or implied for this catalog item.
Physical Properties
Item-specific physical data are not provided in the Product Data. Do not treat any value below as a product specification.
Appearance: Not specified for this item; refer to CoA/Spec Sheet.
Melting point (literature/computed): Not available from the provided data; consult databases linked to CAS 61676-87-7 or PubChem CID 43714.
Boiling point (literature): Not available from the provided data; consult authoritative databases.
Density (literature): Not available from the provided data.
Refractive index (literature): Not available from the provided data.
Solubility (general guidance): Without the confirmed structure, solubility must be empirically screened. Start with a small panel: water, MeOH, EtOH, ACN, DMSO, DMF, acetone, EtOAc, toluene, and heptane. Use 1–10 mg/mL targets with sonication. Record qualitative outcomes (clear, haze, precipitate) and pH effects if water-miscible.
LogP/logD, pKa (literature/computed): Not available from the provided data; calculate once a verified structure is in hand (e.g., using ACD/Percepta, ChemDraw, or EPISuite) to inform extraction and chromatography choices.
Practical tips (general):
If hygroscopicity or polymorphism is suspected, perform Karl Fischer and DSC/TGA screening on receipt.
Establish a preliminary stability profile by storing aliquots at RT, 4 °C, and 40 °C (dark vs. light) and reanalyzing by HPLC/UPLC at 1–4 weeks to identify degradation pathways.
Quality and Grades
Grade/Purity: Not specified for this item; refer to CoA/Spec Sheet.
Stabilizers/inhibitors: Not specified for this item; refer to CoA/Spec Sheet.
Interpreting quality notation (general guidance):
Research-grade small molecules are typically supplied at ≥95% purity for screening work unless otherwise stated. Chromatographic purity (HPLC/UPLC) should be reported on the CoA along with the analytical method (wavelengths, column, gradient), and identity confirmation (NMR/HRMS).
If a specific grade is indicated on the CoA (e.g., “≥98%,” “analytical standard,” or “LC/MS grade”), it informs suitability for quantitative bioassays or analytical calibration. Absence of a UV-cutoff or trace metal profile means such parameters should be qualified in-house if critical to your application.
What to check upon receipt:
Verify batch-specific purity and water content (Karl Fischer). If salt form vs. free base/free acid matters, confirm by NMR and/or chloride/nitrate assay.
If your workflow is LC-UV sensitive, request a UV absorbance spectrum or test at analytical wavelengths relevant to your method.
Fit-for-purpose considerations:
Medicinal chemistry screening: ≥95% purity is generally acceptable; confirm identity/purity before SAR decisions.
Analytical reference: Prefer “certified reference material” or “≥99%” with full characterization.
Process development: Confirm residual solvents and polymorph; obtain a complete specification package if scale-up is planned.
Reaction and Applications
Manufacturer-provided application details are not listed for this item beyond its inclusion in a “small molecules and compound library” category. No item-specific reactivity or application claims are provided.
Research use context (general):
Library compound: Suitable for high-throughput or fragment-like screening workflows after identity/purity confirmation. Prepare DMSO stocks and assess stability under assay conditions (light, oxygen, pH).
Analytical development: Use as a test article for method qualification (retention behavior, ionization efficiency in ESI/APCI) once structure is confirmed from an authoritative source.
If synthetic chemistry use is intended:
Without confirmed functional groups, no specific reaction classes (e.g., cross-coupling, nucleophilic substitution) can be recommended. After verifying structure (via CAS 61676-87-7 or PubChem CID 43714), consult literature for precedent reactions, protective group strategies, and stability windows (acid/base, redox, thermal).
Practical tips (generic):
Drying: For solid materials, dry under high vacuum over P2O5 or molecular sieves if moisture sensitivity is suspected; for liquids, a brief azeotropic co-evaporation with dry solvent (e.g., toluene) can reduce residual moisture.
Degassing: If air-sensitive, work under inert gas; confirm need by monitoring degradation in open vs. closed vials over time.
Analytical tracking: Establish a stability-indicating UPLC method early; monitor main peak area and impurity growth during storage and processing.
Reaction Conditions
No item-specific reaction conditions are provided, and the compound’s functional groups are unspecified. As such, prescriptive reaction parameters are not applicable.
General methodology notes for unspecified small molecules:
If performing derivatization or analog synthesis, begin with microscale scouting (5–20 mg) across mild to moderate conditions while monitoring by UPLC-MS. Establish solvent compatibility and acid/base sensitivity empirically.
Temperature: Favor ambient to 60 °C initially; escalate only after confirming thermal stability by DSC/TGA and in-solution stress tests.
Atmosphere: Default to air for robust transformations; switch to inert atmosphere (N2/Ar) if oxidative degradation is observed.
Time: Track conversions at multiple timepoints (e.g., 0.5, 2, 6, 18 h) to map kinetics and side-product formation.
Workup: Use buffered aqueous quench when acid/base lability is unknown; partition with greener solvents (EtOAc/MTBE) when possible; confirm mass balance by LC-MS and NMR.
Expected yields: Not applicable—depends entirely on the verified structure and the chosen transformation.
Reminder: Do not extrapolate literature conditions for unrelated scaffolds; verify structure-specific behavior using the authoritative records for CAS 61676-87-7 before scale-up.
Safety and Handling
Safety information in the Product Data is incomplete. Always consult the SDS for authoritative guidance before use.
GHS classification, signal word, pictograms, and H-statements: Not specified for this item; refer to SDS.
General PPE: Laboratory coat, safety glasses or chemical splash goggles, and appropriate chemically resistant gloves (e.g., nitrile). Use in a well-ventilated area or fume hood to avoid inhalation of dust/vapors.
Prevent contamination of other chemicals; use clean, dedicated tools and weigh boats.
If the compound is an amine/amidine/heteroaromatic (as may be found for some small molecules), be alert to potential skin/eye irritation and amine-compatible glove selection.
Storage incompatibilities (general): Segregate from strong oxidizers and strong acids/bases until specific incompatibilities are known. Keep container tightly closed.
First-aid overview (general):
Inhalation: Move to fresh air; seek medical advice if symptoms persist.
Skin/eye contact: Rinse with water for several minutes; remove contaminated clothing; seek medical attention if irritation persists.
Ingestion: Rinse mouth; do not induce vomiting; obtain medical attention.
Spill & disposal: For small spills, absorb with inert material and dispose of as organic laboratory waste per institutional and local regulations. Prevent release to the environment until hazard data are confirmed.
Note: Some heterocyclic research chemicals can be harmful if swallowed or inhaled and may cause eye/skin irritation—treat unknowns conservatively until SDS confirms hazards.
Solvent Selection
Item-specific solvent preferences are not provided because the structure and polarity of Cymiazole have not been specified in this listing. Accordingly, choose solvents based on empirical solubility screening and intended use.
General approach for unknown small molecules:
Initial solubility screen (1–10 mg/mL): DMSO, DMF, methanol, ethanol, acetonitrile, acetone, ethyl acetate, toluene, and heptane. For aqueous applications, test water and PBS across pH 2–10 (using HCl/NaOH) to probe ionization-enabled solubility.
Stock solutions for bioassay screening: DMSO is the default; prepare concentrated stocks (e.g., 10–50 mM), then dilute into assay buffers ensuring final DMSO ≤1% v/v unless otherwise validated.
Chromatography method development: If moderately polar, start with reverse-phase (C18) using water/ACN or water/MeOH; for basic/acidic analytes, consider 0.1% formic acid or ammonium bicarbonate (MS-friendly). Normal-phase or HILIC may be suitable for very nonpolar or highly polar analytes, respectively.
Comparative notes (general):
DMSO vs. DMF: DMSO preferred for biocompatibility; DMF offers similar solvency but is more regulated and has stronger odor concerns.
MeOH vs. ACN (LC): ACN often yields lower backpressure and sharper peaks; MeOH offers stronger H-bonding interactions; select based on selectivity and availability.
Documentation: Record solvent, concentration, temperature, and time to dissolution; note any color change or exotherm as a potential stability indicator.
Storage and Reconstitution
Storage conditions (item-specific): Room temperature (provided in Product Data). Protect from excessive heat and direct sunlight. Until the form (solid vs. liquid) is confirmed, store in the original, tightly closed container with desiccant if available.
Shipped in: Not specified for this item; refer to CoA/Spec Sheet.
Appearance: Not specified for this item; refer to CoA/Spec Sheet.
If solid: Allow container to equilibrate to room temperature in a desiccator before opening to minimize moisture condensation. Weigh quickly and prepare a concentrated stock (commonly 10–50 mM) in a suitable solvent (often DMSO for screening). Record exact mass and final volume for accurate concentration.
If liquid: Mix gently, sample for identity/purity confirmation, and prepare aliquots to reduce headspace and oxidative exposure.
Filtration: If particulate is observed in solution, pass through a compatible membrane (PTFE for organic solvents; PES/NY for aqueous) into an amber vial if light sensitivity is suspected.
Stability notes (general):
Unknown sensitivity to hydrolysis/oxidation: Prepare small aliquots and minimize exposure to air, moisture, and light until stability is characterized.
Freeze–thaw: Avoid repeated cycles. If freezing solutions is necessary, store at ≤–20 °C in tightly sealed vials and thaw once before use.
Always consult the batch-specific CoA and SDS for definitive storage and handling instructions.
Structure and Identity
Brief overview: This listing is for Cymiazole (SKU: C1071302), supplied for research use only. Item-specific structural identifiers are largely not provided in the Product Data.
CAS: 61676-87-7 (item-specific; provided)
PubChem CID: 43714 (item-specific; provided)
InChIKey: 446938 (item-specific as provided, but note: this string does not follow the standard 27-character InChIKey format; consult database record for the authoritative identifier)
SMILES: Not specified for this item; refer to CoA/Spec Sheet or authoritative databases (e.g., PubChem CID 43714)
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):
Item-specific functional groups, ring systems, and stereochemistry are not provided. Users should consult an authoritative structure source (the cited CAS or PubChem CID) before planning analytical methods or reactivity studies.
2D description: Not available from the Product Data. Once the structure is confirmed from an external database, outline key features (heteroatoms, aromatic vs. saturated rings, ionizable centers) for method development (LC/GC, MS adduct choice, pH control).
Identity confirmation recommendations (general):
Cross-verify CAS 61676-87-7 against the PubChem CID and vendor CoA.
Confirm by orthogonal methods: HRMS (exact mass), 1H/13C NMR (including DEPT/HSQC/HMBC as needed), and infrared for diagnostic functional groups.
If chirality is indicated in literature records, verify enantiopurity by chiral HPLC or VCD as appropriate.
Synthetic Utility
Item-specific functional groups and reactivity for Cymiazole are not provided in the Product Data; therefore, concrete synthetic roles cannot be assigned without first confirming structure from CAS 61676-87-7 or PubChem CID 43714.
General guidance once structure is verified:
Map reactive handles: Identify nucleophiles/electrophiles (e.g., amines, halides, heteroaryl positions) and evaluate typical transformations (acylation/alkylation, cross-coupling, SNAr) under conditions compatible with the molecule’s stability.
Protecting-group strategy: If multiple basic/acidic centers exist, plan orthogonal protection to enable selective modifications; consider salt formation for isolation/purification benefits.
Late-stage diversification: For library expansion, prioritize chemoselective methods (e.g., C–H activation, Minisci, photoredox) if the scaffold supports them and stability allows.
Purification: Choose normal-phase vs. reverse-phase chromatography based on polarity; for basic heterocycles, add a weak base (e.g., 0.1–1% Et3N) to silica eluents to reduce tailing, or switch to reverse-phase with volatile modifiers for MS tracking.
Documentation: Prior to any synthetic campaign, establish a stability-indicating analytical suite (UPLC-UV-MS, 1H NMR) and record impurity profiles longitudinally across reactions and storage.
Target Specificity
Target specificity data (e.g., for biological macromolecules, enzymes, or receptors) are not provided for this item. No antigen/epitope, clone, isotype, or species reactivity is applicable, as this product is a small molecule, not an antibody or protein reagent.
Guidance for users planning biochemical assays:
After confirming structure from an authoritative database, define hypothesized targets (if any) and design orthogonal assays to test binding/activity. Include negative controls, counterscreens for assay interference, and solubility/stability checks to avoid false positives.
Record and report the exact lot, purity, and concentration determination method (e.g., qNMR or calibrated HPLC) to ensure reproducibility across experiments and publications.
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