hCA I-IN-3 , CAS No.H1438679

CAS: H1438679 Cat. No.: H1438679 Formula: C₂₀H₂₂N₂O₂ Peso molecolare: 322.40

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Panoramica

hCA I-IN-3 (compound 24), an aryl ether derivative, is a potent carbonic anhydrase inhibitor. hCA I-IN-3 can inhibit carbonic anhydrase hCA I and hCA II isoenzymes, with IC 50 values of 4.77 and 9.66 nM, respectively. hCA I-IN-3 can be used for cancer research.

Specifications

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Nomi e identificatori

Peso molecolare

322.40

Application Protocols

No application protocols are provided for this item in the Product Data.

• General guidance for enzyme inhibition studies (not item-specific)
  • Stock preparation: Dissolve in anhydrous DMSO; prepare single-use aliquots (e.g., 10–50 mM) to avoid freeze–thaw cycles.
  • Assay setup: Include vehicle controls and a known reference inhibitor; perform serial dilutions (e.g., half-log) to generate full concentration–response curves for IC50 determination.
  • Data quality: Use replicates (≥3), check for precipitation or turbidity after dosing, and confirm steady-state assumptions for kinetic analyses.

For item-specific protocols, potencies, and assay conditions, refer to the CoA/Spec Sheet or contact technical support.

Biological Roles

• General biology of human carbonic anhydrase I (CA I) (literature)

  • CA I is a cytosolic zinc metalloenzyme catalyzing the reversible hydration of CO2 to bicarbonate and protons, contributing to pH regulation, CO2 transport, and ion balance.
  • CA I is expressed in erythrocytes and various tissues; its activity influences physiological processes including gas exchange and acid–base homeostasis.

• Relevance of CA I inhibition (literature; not specific to this item)

  • Chemical inhibitors are used as tools to dissect CA I catalytic mechanisms, isoform-specific functions, and structure–activity relationships within the CA family.
  • Isoform selectivity is a key theme: many research programs compare potency across CA I, II, IX, XII, etc., to map selectivity determinants.

• Experimental considerations (general)

  • When probing biological pathways, evaluate off-target effects by orthogonal assays and include counter-screens against related CA isoforms.
  • Employ appropriate vehicle controls and confirm compound stability in assay buffers and under cell culture conditions if used in cellular studies.

Note: No biological data specific to hCA I-IN-3 are provided in the Product Data. All statements above are general to the CA I field.

Buffer Applications

This product is a small-molecule research tool and is not a buffering agent. It is therefore not typically used to establish or maintain pH in biochemical or analytical systems.

• Practical note
  • Prepare working solutions in your assay buffer of choice (e.g., HEPES, Tris, phosphate) with minimal DMSO as vehicle, as appropriate.
  • Verify compound stability in the selected buffer system (general recommendation).

No item-specific buffer recipes or pKa data are available for this compound.

Green Alternatives

For screening compounds like hCA I-IN-3, environmental impact is driven largely by solvent use and assay workflows rather than the compound itself. While item-specific green data are not available, the following general strategies can reduce environmental footprint.

• Solvent choices (general)

  • Prefer water-rich buffers with minimal DMSO (≤0.1–0.5% v/v) where solubility allows.
  • Consider bio-based solvents (e.g., Cyrene, 2-methyltetrahydrofuran) for preparative steps if compatible; validate compound stability/solubility.

• Process improvements

  • Miniaturize assays (384-/1536-well formats) to cut solvent usage and waste.
  • Use sealed plates to reduce VOC emissions and evaporation-driven concentration drift.
  • Implement plate-map designs that minimize dead volumes and replicate waste.

• Comparison highlights (general; qualitative)

  • DMSO: Excellent solvency, fully miscible with water; toxicological and persistence concerns—use sparingly.
  • PEG-400/glycerol co-solvents: Lower volatility and improved safety; may affect assay readouts/viscosity—requires re-optimization.

• Waste handling

  • Segregate halogenated from non-halogenated solvent waste; neutralize and dispose per institutional EHS guidelines.

These are general green chemistry considerations; tailor to your workflow and confirm compatibility with your assays.

Pharmaceutical Uses

No excipient/formulation role or pharmacopeial status is provided for this item.

• General context for tool compounds and screening hits

  • Small-molecule inhibitors supplied for research are often used in target validation, SAR exploration, and as reference controls in biochemical and cell-based assays.
  • When advancing from a research tool to a development candidate, extensive preformulation studies (solid form, solubility, stability, and compatibility) are required; none of these data are specified for this item.

• Formulation considerations (general; not item-specific)

  • Early-stage in vitro work typically employs DMSO stock solutions and aqueous dosing with careful control of vehicle percentage.
  • For in vivo exploratory studies (if pursued under appropriate approvals), solubilization strategies may include cosolvents, cyclodextrins, or lipid-based vehicles; such uses fall outside the scope of the provided Product Data and require dedicated safety evaluation.

This product is supplied strictly for research use only.

Physical Properties

Item-specific physico-chemical data have not been provided for this product.

• Item-specific

  • Appearance: Not specified for this item; refer to CoA/Spec Sheet.
  • Molecular weight: Not specified for this item; refer to CoA/Spec Sheet.
  • Melting point, boiling point, density, refractive index, pKa, logP/logD, solubility: Not specified for this item; refer to CoA/Spec Sheet.

• General guidance (literature/context; not specific to this item)

  • Small-molecule CA inhibitors used in screening collections are often crystalline solids with moderate to high polarity if a sulfonamide or zinc-binding group is present; they are frequently soluble in DMSO at 10–50 mM stock concentrations (literature guidance).
  • For aqueous work, co-solvent approaches (e.g., DMSO 0.1–1% v/v into assay buffer, with gentle heating/sonication) are commonly used to achieve micromolar working concentrations while minimizing vehicle effects.

Always consult the item’s CoA/Spec Sheet and SDS for definitive, item-specific physical data before planning experiments.

Quality and Grades

• Item-specific quality information

  • Grade/Purity: Not specified for this item; refer to CoA/Spec Sheet.

• How to interpret typical grades for screening compounds (general guidance)

  • Screening/library grade: Typically synthesized and purified to a defined purity (often ≥95% by HPLC/UPLC) with identity confirmed by MS/HRMS and/or NMR. However, exact thresholds and methods vary by supplier; rely on the item’s CoA.
  • HPLC/UPLC area percent vs. weight percent: Area% reflects chromatographic purity of UV-active species; wt% accounts for salts/solvates. If salt form or residual solvents are present, wt% can differ from area%.
  • Lot-to-lot traceability: Request CoA for each delivered lot; verify identity/purity, residual solvents, and water content (if relevant) before critical studies.

• Stabilizers/format (item-specific)

  • Stabilizers: Not specified for this item; refer to CoA/Spec Sheet.
  • Salt form/solvate: Not specified for this item; refer to CoA/Spec Sheet.

Note: Do not assume assay performance from nominal purity alone; verify potency and stability in your assay conditions.

Reaction and Applications

This product is positioned as a biochemical research tool rather than a synthetic reagent.

• Intended research use (from Product Data category)

  • Member of a small-molecule/compound library for research use only; often applied in target-based or phenotypic screening.

• Typical application scenarios for putative CA I inhibitors (general literature guidance; not specific to this item)

  • Enzyme inhibition assays: Determine IC50/Ki against human CA I using stopped-flow CO2 hydration or esterase surrogate assays; control isoforms (e.g., CA II) often included to profile selectivity.
  • Cellular target engagement: Thermal shift (CETSA) or DARTS in cell lysates expressing CA I to confirm binding (assay-development context).
  • Mechanistic studies: Explore competitive binding to the Zn2+-containing active site using spectroscopic or crystallographic methods (with appropriate structural data).

• Practical considerations

  • Validate identity/purity by LC–MS/NMR prior to critical experiments.
  • Confirm solubility and absence of aggregation (use detergent screens, DLS, or counterscreens) to avoid false positives.
  • Include vehicle controls (DMSO), and, where possible, benchmark against reference CA inhibitors (e.g., acetazolamide) to contextualize potency.

Note: No item-specific potency, selectivity, or application data are provided; consult primary literature and generate in-house data to define suitability.

Reaction Conditions

Not applicable. hCA I-IN-3 is supplied as a research tool compound rather than a reagent or catalyst, and no synthetic or catalytic use conditions are provided.

• General laboratory handling (for solution preparation)
  • Prepare concentrated stocks in DMSO (common practice for screening compounds), then dilute into assay buffer while keeping final DMSO low (≤0.1–1% v/v). This is general guidance and must be validated for the specific item.
  • Confirm solubility and stability under your assay temperature and pH conditions prior to extended experiments.

No item-specific reaction temperatures, times, or yields apply.

Safety and Handling

• Item-specific hazard information

  • Signal word: Not specified for this item; refer to SDS.
  • H-statements: Not specified for this item; refer to SDS.
  • GHS classification/pictograms: Not specified for this item; refer to SDS.

• General laboratory precautions (not product-specific; best practice)

  • Handle in a chemical fume hood, avoiding inhalation of dust/vapors and skin/eye contact.
  • Wear appropriate PPE: lab coat, safety glasses, and disposable nitrile gloves; upgrade PPE if SDS indicates higher hazard.
  • Avoid contact with strong oxidants or bases/acids until compatibility is confirmed from the SDS.
  • For DMSO stocks, remember DMSO can enhance dermal absorption of solutes—prevent skin contact.

• First-aid overview (general)

  • Eye/skin contact: Rinse with water for at least 15 minutes; remove contaminated clothing; seek medical advice.
  • Inhalation: Move to fresh air; seek medical attention if symptoms persist.
  • Ingestion: Rinse mouth; do not induce vomiting; seek medical attention.

• Waste & spills (general)

  • Contain and absorb small spills with inert material; dispose via approved chemical waste streams.
  • Refer to SDS for specific incompatibilities, decomposition hazards, and regulatory disposal requirements.

Authoritative safety information resides in the product’s SDS. Use for research only.

Solvent Selection

• Item-specific solubility is not provided. The guidance below is general for small-molecule inhibitors in screening collections and should be validated experimentally for this item.

• Common stock solvent choices (general)

  • DMSO: Default for bioactive small molecules owing to broad solvency; typical 10–50 mM stocks. Filter-sterilize if needed.
  • DMF or NMP: Alternatives when DMSO solubility is limiting; consider assay compatibility and toxicity.
  • Aqueous buffers: Use co-solvent strategies (0.1–1% DMSO) or surfactants (e.g., 0.01% Tween-20) to aid dispersion for working solutions.

• Polarity/miscibility context (general)

  • DMSO is miscible with water and most organic solvents, simplifying serial dilutions for enzymatic assays.
  • If the compound is highly lipophilic, pre-wet with a small volume of DMSO before back-diluting into buffer to avoid precipitation.

• Practical tips

  • Prepare fresh aliquots to limit freeze–thaw; warm gently (room temp) and vortex/sonicate to fully dissolve before dilution.
  • Verify absence of visible particulates upon dilution into assay buffer; consider 0.2 µm filtration for clarity.

For definitive solvent and solubility recommendations, consult the CoA/Spec Sheet.

Storage and Reconstitution

• Item-specific storage and shipping

  • Storage conditions: Store at -20°C (from Product Data).
  • Shipped in: Ice chest + ice pads (from Product Data).
  • Research Use Note: For research use only.

• General reconstitution guidance for screening compounds (not item-specific)

  • Upon receipt: Allow the sealed container to equilibrate to room temperature before opening to avoid condensation. If supplied as a solid, promptly recap under dry air after sub-sampling.
  • Stock solutions: Dissolve in anhydrous DMSO to prepare concentrated stocks (e.g., 10–50 mM). Filter if needed (0.2 µm PTFE) and dispense into small, single-use aliquots.
  • Storage of solutions: Keep aliquots at -20°C or below, protected from light and moisture. Minimize freeze–thaw; discard aliquots showing precipitation or discoloration after thawing.
  • Working solutions: Dilute into assay buffer immediately before use; keep final DMSO content as low as assay permits and verify absence of precipitation.

• Stability

  • No item-specific stability data are provided. For definitive shelf-life, impurity limits, and retest intervals, consult the CoA/Spec Sheet and SDS.

Structure and Identity

hCA I-IN-3 is listed in our small-molecule/compound library collection as a research tool compound presumed to target human carbonic anhydrase I (CA I).

• Item-specific (from Product Data)

  • SKU: H1438679
  • Product name: hCA I-IN-3
  • CAS (as provided): H1438679
  • Molecular formula: Not specified for this item; refer to CoA/Spec Sheet.
  • Molecular weight: Not specified for this item; refer to CoA/Spec Sheet.
  • SMILES: Not specified for this item; refer to CoA/Spec Sheet.
  • InChIKey: Not specified for this item; refer to CoA/Spec Sheet.

• Structural description (general context; literature)

  • Many CA inhibitors in the literature contain a zinc-binding motif (e.g., primary sulfonamide, sulfamate, or related heterocycles) appended to hydrophobic/heteroaromatic scaffolds. This description is generic to the class and not specific to this item.
  • CA I is a cytosolic metalloenzyme; typical inhibitor designs position the zinc-binding group to chelate the active-site Zn2+ while peripheral groups modulate isoform selectivity (general literature note).

• 2D structure (not item-specific)

  • Not available for this specific item; consult the CoA/Spec Sheet for definitive structure and stereochemical information.

Synthetic Utility

This product is intended as a bioactive small molecule, not as a general synthetic reagent or building block.

• Applicability to synthesis

  • Without a disclosed structure, there is no defined functional-group handle for predictable transformations, and it is not typically employed as a coupling partner or catalyst.

• General note (literature context)

  • Many CA inhibitors feature functionalities (e.g., sulfonamides, heteroaryls) that can, in principle, undergo derivatization for SAR; however, such statements are generic to the class and not specific to this item.

For synthetic modification or prodrug development, obtain the exact chemical structure and reactivity profile from the CoA/Spec Sheet prior to planning any transformations.

Target Specificity

• Item-specific target data

  • Intended/putative target: Not specified for this item; refer to CoA/Spec Sheet.
  • Isoform selectivity, binding constant, or IC50/Ki values: Not specified for this item; refer to CoA/Spec Sheet.

• General context (literature; not item-specific)

  • For CA-family inhibitors, specificity is commonly profiled across multiple isoforms (CA I, II, IV, IX, XII, etc.) to determine selectivity windows. Orthogonal methods (enzyme kinetics, SPR, native MS, crystallography) provide complementary evidence of target engagement.

Please consult the certificate of analysis or request technical support for any target-specific validation associated with this lot.

Domande frequenti

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is H1438679, the molecular formula is C20H22N2O2, and the molecular weight is 322.40 g/mol.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.