This compound belongs to the class of organic compounds known as 1,3-dioxanes. These are organic compounds containing 1,3-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 3.
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 biological application protocols (e.g., WB, IHC, IF, FC) are provided for this SKU. As a small molecule, it is typically used in chemical synthesis, screening, or analytical contexts rather than immunoassays.
General guidance (research use only):
Prepare fresh stock solutions in a compatible solvent (commonly DMSO for screening or an anhydrous organic solvent for synthesis) after confirming solubility and stability.
For cell-based assays: filter-sterilize stocks, titrate down DMSO to ≤0.1–1% v/v final, and include vehicle controls. Establish a preliminary concentration range via serial dilutions.
For analytical use: create calibration curves with at least 5–7 points covering the intended range; verify linearity and recovery in the relevant matrix.
Because item-specific protocols and performance data are not provided, users should develop and validate methods tailored to their systems.
Biological Roles
No biological function or pathway data are provided for this SKU. As supplied, this product is designated strictly for research use.
General guidance for small molecules in biological research:
If used as a probe or screening compound, confirm identity and purity, and establish dose–response behavior with appropriate controls.
Characterize stability in biological media (buffer composition, serum, pH) and partitioning (e.g., logD7.4) before cell-based work.
Evaluate potential reactivity toward biomolecules if carbonyl or electrophilic features are present (e.g., Schiff base formation with amines). This is structure-dependent and must be confirmed experimentally.
Avoid any extrapolation to therapeutic or diagnostic use; no clinical claims are made or implied.
Documentation: Obtain and review the SDS for any hazard statements relevant to in vitro handling. For any missing biological or ADME properties (permeability, metabolic stability, protein binding), generate internal data or consult literature only after positively confirming the chemical structure.
Buffer Applications
Buffer formulations are not specifically applicable without knowing the ionizable groups or stability profile of Penthrichloral. No buffer-related specifications are provided in the Product Data.
Guidance (general):
If preparing aqueous stocks, first determine aqueous solubility and hydrolytic stability. Many hydrophobic organics require DMSO stocks with aqueous dilution immediately prior to use.
If the compound bears acid/base functionality, select a buffer system that maintains it in the desired ionization state (HEPES, PBS, Tris, acetate, citrate, etc.) after confirming pKa values experimentally.
Filter sterilize (0.22 µm) and minimize freeze–thaw cycles if used in bioassays. Include co-solvents or solubilizers (e.g., 0.5–2% DMSO, 0.01–0.1% Tween 80) where compatible with the assay.
In the absence of item-specific ionization or stability data, buffer recommendations must be determined empirically for your application.
Green Alternatives
Without confirmed structure or use-case, a definitive green-chemistry substitution analysis for Penthrichloral cannot be made. Nonetheless, the following general strategies can reduce environmental impact when working with halogenated or potentially chlorinated organics:
Solvent choice: prefer greener solvents where feasible (e.g., 2-Methyltetrahydrofuran, ethyl acetate, isopropanol, water-based systems) over chlorinated solvents. Validate solubility and reaction performance before substitution.
Reaction conditions: adopt catalytic methods, lower temperatures, and higher atom economy pathways. Minimize protecting-group manipulations.
Workup and waste: reduce halogenated waste volumes. If halogenated waste is unavoidable, segregate and ensure compliant disposal. Employ solvent recovery and distillation where appropriate.
Energy efficiency: use flow chemistry or microwave where it reduces time/energy without compromising safety.
Trade-offs (general):
Greener solvents may alter kinetics/selectivity; re-optimize stoichiometry, temperature, and catalysts.
Water or alcohol media can induce hydrolysis for sensitive functionalities—run stability tests first.
For item-specific greener alternatives (e.g., replacing a particular reagent or solvent function of Penthrichloral), consult the CoA/SDS to confirm functional group and role, then benchmark alternatives with small-scale DoE.
Pharmaceutical Uses
No pharmacopeial grade, excipient function, or formulation role is specified for this SKU. This product is supplied strictly for research use only and is not intended for human or veterinary use.
General formulation considerations (research only):
If used as a reference or process-development intermediate, confirm purity and residual solvent content. Document stability indicating methods (HPLC/UPLC) for any stress testing.
Establish a solubility/enabling technology plan (co-solvents, pH adjustment, cyclodextrins, lipid-based vehicles) if dissolution limits experiments.
Avoid making any claims of therapeutic function or dosing. For any preclinical enabling studies, prepare fit-for-purpose quality documentation and impurity tracking, but do not treat this catalog item as GMP-grade material unless explicitly stated on the CoA.
Because no compendial status or excipient role is provided, no pharmaceutical-use claims can be made for this product.
Physical Properties
Item-specific physicochemical data are not provided in the Product Data and should be confirmed on the CoA/Spec Sheet.
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.
Boiling point, melting point, density, refractive index: Not specified for this item; refer to CoA/Spec Sheet.
pKa, logP/logD, water solubility: Not specified for this item; refer to CoA/Spec Sheet.
General guidance (for planning):
Prior to use, determine solvent compatibility and volatility by consulting the SDS/CoA. If the compound is a chloral-related or halogenated organic, it may exhibit moderate to low polarity and potential hydrolytic sensitivity—this must be verified experimentally.
Establish a basic physical profile in-house if documentation is unavailable: record melting/boiling behavior, a preliminary solubility panel (e.g., water, MeOH, EtOH, DMSO, acetonitrile, DMF, EtOAc, toluene, hexanes), and stability under ambient light/air/moisture.
Analytical confirmation: run thin-layer chromatography in a mixed-polarity system, obtain NMR/HRMS to validate identity and purity, and, if needed, Karl Fischer or TGA to assess residual moisture/volatiles.
Note: Do not treat any literature database values as item specifications; use them only as orientation and defer to the supplied CoA/SDS for authoritative values.
Quality and Grades
Grade and purity details are not included in the Product Data for this SKU.
Grade/Purity: Not specified for this item; refer to CoA/Spec Sheet.
Stabilizers/Inhibitors: Not specified for this item; refer to CoA/Spec Sheet.
Interpretation and guidance:
If the material is part of a screening or small-molecule library, typical practice is to supply material suitable for discovery research. Confirm the actual assay purity (e.g., by HPLC/UPLC, GC, or quantitative NMR) and any residual solvent levels on the CoA.
If a stabilizer is present (common for reactive carbonyls, peroxidizable solvents, or acid-labile compounds), understand its implications for downstream reactions or bioassays. Stabilizers are normally declared on the CoA/SDS; absence of disclosure here should not be taken as absence in the item.
If low UV background is critical (e.g., HPLC method development), verify UV-cutoff data or spectral baseline from the CoA or acquire a UV-Vis spectrum in your intended eluent.
Request batch-specific documentation (CoA, NMR, MS, water/LOD) to meet your method or regulatory needs. For sensitive transformations, ask for additional data (e.g., metals by ICP-MS) if relevant.
For any specification not explicitly stated above, treat it as unknown until confirmed by the official documentation.
Reaction and Applications
No manufacturer application text is provided for this item, and the functional group profile is not specified. The following guidance is therefore general and should be adapted once structural information from the CoA/SDS is confirmed.
Potential research uses (general for small molecules):
As a screening hit or reference compound in chemical biology or medicinal chemistry libraries.
As a synthetic intermediate or building block if the scaffold contains reactive handles (e.g., carbonyls, halides, or activated positions). Verify reactivity before planning.
As an analytical standard or spike-in control where the identity and purity can be verified against external references.
Practical tips:
Characterize the compound fully upon receipt (1H/13C NMR, HRMS, purity assay by HPLC/GC). Establish stability in your intended solvent and temperature window.
If halogenated and/or aldehyde-like (name-based caution), test for susceptibility to hydrolysis, oxidation, or polymerization. Consider storage under inert gas and low moisture if instability is observed.
For derivatization, explore nucleophilic substitutions, condensations (e.g., imine or acetal formation if an aldehyde exists), or cross-coupling if an aryl/vinyl halide is present—only after confirming the actual structure.
Always align planned applications with the verified structural and purity data for this exact SKU.
Reaction Conditions
No reaction condition guidance can be item-specific without verified functional groups. The following are general considerations for small-molecule transformations and should be adapted only after confirming the structure and stability of Penthrichloral:
Solvents: Choose based on solubility and reactivity profile—common choices include toluene, THF/2-MeTHF, DCM/EtOAc, MeCN, DMF/DMAc, or MeOH/EtOH. Use anhydrous conditions if moisture sensitivity is suspected.
Atmosphere: For oxygen- or moisture-sensitive compounds, perform under nitrogen or argon. Degas solvents for air-sensitive catalysis (e.g., Pd-catalyzed couplings).
Temperatures: Begin with 0–25 °C for reactive electrophiles; scale to reflux only after stability checks. Monitor by TLC or UPLC to detect decomposition.
Catalysts/bases/acids: Select based on functional group; weak bases (DIPEA) or buffered conditions may limit side reactions for labile carbonyls. For couplings, standard Pd/Ni catalyst systems apply if aryl/vinyl halides are present.
Workup: Quench carefully; avoid strong aqueous base/acids if hydrolysis is a concern. Use brine washes and buffered extractions to control pH.
Purification: Normal-phase silica or reverse-phase chromatography depending on polarity; check for adsorption or degradation on silica and add base modifiers (e.g., 0.1% Et3N) if needed.
All parameters must be verified experimentally for this specific material; no yields or conditions are claimed for this SKU.
Safety and Handling
Safety-specific information is not provided in the Product Data and must be taken from the SDS for this exact SKU.
GHS Classification / Signal Word / Pictograms / H-Statements: Not specified for this item; refer to SDS.
Primary hazards: Unknown from the listing. As a prudent default for halogenated organics and aldehyde-related scaffolds, anticipate potential skin/eye irritation, respiratory irritation, and environmental hazards until proven otherwise.
Personal protective equipment (PPE): Lab coat, safety glasses or chemical splash goggles, and appropriate gloves (e.g., nitrile). Employ handling in a fume hood to minimize inhalation exposure.
Engineering controls: Work in a certified chemical fume hood; avoid open handling if volatile or odorous. Provide spill containment materials suitable for organics.
Storage incompatibilities (general): Segregate from strong bases, strong oxidizers, and strong reducing agents. If the compound contains or generates acidic or aldehydic functionality, avoid prolonged contact with amines or reactive nucleophiles unless intended. Verify with SDS.
First-aid overview (general): If inhaled—move to fresh air; seek medical advice. Skin/eye contact—rinse with water for at least 15 minutes; remove contaminated clothing; seek medical advice. Ingestion—rinse mouth; do not induce vomiting unless directed by medical personnel. Always follow SDS guidance.
Waste disposal: Treat as hazardous organic waste; follow institutional and local regulations. Halogenated waste streams may require segregation.
Always defer to the product-specific SDS for authoritative safety and emergency procedures.
Solvent Selection
Solubility and solvent compatibility are not provided in the Product Data for Penthrichloral. Selection should therefore be driven by small-scale screening and the SDS/CoA.
Practical approach:
Start with a micro-solubility screen at room temperature in a panel: water, phosphate buffer (pH 7.4), MeOH, EtOH, i-PrOH, acetonitrile, DMSO, DMF, ethyl acetate, toluene, and hexanes. Record qualitative solubility and stability over 24–48 h.
For bioassays, DMSO is frequently used as a primary stock solvent for poorly aqueous-soluble organics. Filter-sterilize as needed and limit final DMSO concentration in assays (commonly ≤0.1–1% v/v).
If the compound is volatile or moisture-sensitive (to be confirmed), employ anhydrous solvents and inert-atmosphere handling.
Comparison notes (general):
If the compound is moderately polar: acetonitrile or alcohols often balance solubility and volatility.
If largely nonpolar: toluene or ethyl acetate may be preferred for synthetic work; MTBE/Et2O for extractions.
For preparative HPLC or flash chromatography, select eluents based on UV response and retention; test MeCN/H2O vs MeOH/H2O for reverse-phase or hexanes/EtOAc for normal-phase.
Because item-specific solubility, dielectric constant, and partition data are not provided, do not treat any literature values as specifications. Verify on your batch.
Storage and Reconstitution
Storage and handling conditions are only partially provided in the Product Data.
Shipped In: Not specified for this item; refer to CoA/Spec Sheet.
Appearance: Not specified for this item; refer to CoA/Spec Sheet.
Recommendations (general best practice):
Keep container tightly closed in a dry, well-ventilated place. Protect from light if the compound is UV-sensitive (confirm via SDS/CoA or UV scan).
If hydrolysis or oxidation is suspected, consider storing under inert gas (N2/Ar) and using desiccant. For long-term storage, evaluate stability at 2–8 °C or −20 °C even if room temperature is acceptable, and record any precipitation or discoloration.
For solution stocks: prepare in dry, compatible solvents (e.g., DMSO, MeCN). Aliquot to avoid repeated freeze–thaw; store at −20 °C for DMSO stocks unless instability is observed. Label with concentration, solvent, and date.
Before use, allow containers to equilibrate to room temperature to avoid condensation. Inspect for solids formation, color change, or gas evolution; if observed, re-verify purity before use.
For any parameter not listed explicitly above, treat it as unknown and defer to the product-specific CoA/SDS. Research use only.
Structure and Identity
This listing is for Penthrichloral (CAS 5684-90-2), supplied as a research-grade small molecule in Aladdin Scientific’s compound library category.
Item-specific identifiers from Product Data:
Product Name: Penthrichloral
CAS: 5684-90-2
PubChem CID: 71839 (catalog reference only)
InChIKey: 300984 (as provided; note this does not conform to standard 27-character 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.
Structural features:
Specific functional groups, ring systems, and stereochemistry are not provided in the current Product Data. Please consult the Certificate of Analysis (CoA), Specification Sheet, or SDS for definitive structural descriptors and identifiers.
Interpretive note (general):
The name “Penthrichloral” suggests a chloral-derived or chlorinated aldehyde-related scaffold; however, without confirmed structural data from the supplier documentation, no structural assumptions are made here. Always verify identity via the item’s CoA/SDS and, where needed, by orthogonal analytical methods (e.g., 1H/13C NMR, HRMS, IR, and melting point).
Synthetic Utility
Specific synthetic roles of Penthrichloral cannot be detailed without confirmed functional groups. The following remarks are general and contingent on structure verification from the CoA/SDS:
If the molecule incorporates a carbonyl (e.g., aldehyde/ketone), potential transformations include imine/enamine formation, acetal/ketal protection, aldol-type condensations, and reductive amination.
If organochlorine substituents are present, consider nucleophilic substitution, metal–halogen exchange, cross-coupling (e.g., Suzuki, Buchwald–Hartwig, Sonogashira) when aryl/vinyl halides are available, or radical-mediated reactions.
If multiple electrophilic sites exist, chemoselectivity control (protecting groups, reagent choice, temperature) becomes important. Conduct small-scale selectivity tests.
As a library member, the compound may serve as a late-stage diversification handle if it bears modifiable positions; leverage modern C–H functionalization or photoredox methods where suitable.
Before planning synthetic sequences, confirm:
Exact structure and substitution pattern (NMR/HRMS and, if ambiguous, 2D NMR or X-ray).
Stability to bases, acids, nucleophiles, and oxidants.
Presence of stabilizers or residual reagents from manufacturing that could influence downstream chemistry.
Target Specificity
Not applicable. Penthrichloral is supplied as a small molecule compound; no antibody/biologic target, epitope, clone, or isotype information applies. No target specificity data are provided in the Product Data.
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