And1-IN-1 - ≥98% , CAS No.2451028-69-4

CAS: 2451028-69-4 Cat. No.: A1426637 Formula: C₁₅H₁₁BCl₂O₂ Peso molecolare: 304.96

GRADE & PURITY ≥98%

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Panoramica

And1-IN-1 (compound III) is a potent And1 inhibitor.

Specifications

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Store at -20°C,Argon charged

Spedito in

Ice chest + Ice pads

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

Tipo di azione

INHIBITOR

Purezza

≥98%

Nomi e identificatori

Peso molecolare

304.96

Application Protocols

The following are general protocols for handling small-molecule research compounds like And1-IN-1 in biochemical or cell-based experiments. They are not item-specific and should be optimized by the end user.

• DMSO stock solution

  • Warm the vial to room temperature in a desiccator. Open under inert gas if possible (argon recommended per storage note).
  • Prepare a 10–50 mM stock in anhydrous DMSO. Vortex until clear. If needed, sonicate briefly or warm to 30–37 °C.
  • Optional: Sterile-filter through 0.2 µm PTFE for cell-based applications. Aliquot into low-bind tubes and store at −20 °C.

• Biochemical assay dosing

  • Final DMSO ≤1% v/v (or per assay tolerance). Include matched vehicle controls. Incubate per assay SOP, monitoring for precipitation or color interference.

• Cell-based assay dosing

  • Thaw an aliquot once; avoid repeated freeze–thaw. Add stock to media as the last component with mixing. Start with a broad dose range (e.g., 0.03–30 µM) to bracket activity, then refine.

• Stability checks

  • Verify compound integrity by LC–MS before and after the assay window. Track any time-dependent degradation.

• Data normalization

  • Normalize responses to purity-adjusted concentrations if CoA purity <100%.

These steps are general best practices. Consult the CoA/Spec Sheet and your institutional SOPs for definitive instructions.

Biological Roles

No biological target, pathway, or mechanism is specified for And1-IN-1 in the provided Product Data. Accordingly, no item-specific biological roles can be stated.

• General context for small-molecule research tools (not item-specific)

  • Such compounds may serve as chemical probes for interrogating protein function, enzyme activity, or signaling pathways in vitro. Their value depends on selectivity, potency, and cellular permeability—parameters that must be established experimentally or via CoA/technical notes.
  • In exploratory screening, compounds are often profiled across biochemical assays, followed by orthogonal counterscreens to deconvolute mechanism from assay interference (e.g., redox cycling, aggregation, fluorescence quenching). Employ PAINS and aggregator filters cautiously and confirm with orthogonal methods.

• Assay design considerations

  • Titrate vehicle controls to match DMSO percentages across conditions.
  • Assess compound stability in assay buffer (time-course LC–MS) to ensure observed effects are not due to degradation products.

• Absorption, distribution, metabolism, excretion (ADME) notes

  • If downstream in-cell work is planned, evaluate permeability (PAMPA or Caco-2 surrogate), nonspecific binding, and microsomal stability. These are general best practices and not specifications for this item.

No clinical or diagnostic uses are claimed or implied. For definitive biological role information, consult peer-reviewed literature or the CoA/Tech Sheet if available.

Buffer Applications

This item is not a buffering agent. However, small molecules like this are commonly dosed into biological buffers from DMSO stocks. The following are practical, non-item-specific guidelines.

• Preparing working solutions

  • Stock: Dissolve in anhydrous DMSO (typical 10–50 mM). Vortex and, if needed, warm gently (≤37 °C) to aid dissolution. Filter through 0.2 µm PTFE if particulates remain.
  • Dilution: Add the DMSO stock to the final buffer as the last component while mixing to minimize localized precipitation. Keep final DMSO at ≤1–2% v/v for most cell-based assays; enzyme assays may tolerate up to 5% depending on system.

• Common buffers (general)

  • PBS, HEPES, Tris, or assay-specific buffers. Maintain constant pH and ionic strength; add surfactant (e.g., 0.01–0.05% Tween-20) only if compatible with the assay readout.

• Troubleshooting precipitation

  • Reduce concentration, raise temperature slightly, or include a small fraction of co-solvent (MeCN or EtOH ≤2%). Pre-formulating as a DMSO:buffer premix (e.g., 10:90) may help.

• Adsorption control

  • At low nM dosing, use low-bind plates/tubes; pre-rinse plastics with buffer containing carrier protein (e.g., 0.1% BSA) if compatible with readout.

All details above are general guidance; no buffer capacity or pKa values are provided for this specific item.

Green Alternatives

For small-molecule research compounds, the principal environmental impacts arise from solvent use and cold-chain handling rather than from the compound itself. Without structural details, the following are general green-chemistry strategies.

• Prefer greener solvents for workup and analysis (general)

  • Replace dichloromethane and DMF where possible with ethyl acetate, MeTHF, CPME, or acetonitrile (for chromatography) while monitoring performance.
  • Use aqueous mobile phases with higher water content in LC methods; favor MeCN over MeOH when energy use and waste toxicity are considered, while balancing supply-chain constraints.

• Stock/assay handling

  • Prepare higher-concentration DMSO stocks to reduce solvent volume and packaging waste; aliquot to minimize freeze–thaw and disposal of partially used vials.
  • Evaluate room-temperature analytical workflows to reduce freezer door-open time and energy loads, while keeping bulk material at −20 °C as specified.

• Comparison snapshot (general; not item-specific)

  • DMSO vs DMF/NMP for dissolution: DMSO typically offers lower toxicity and better biodegradability than DMF/NMP; choose DMSO when compatible with assays.
  • MeTHF/CPME vs MTBE/Et2O for extractions: Improved safety (lower peroxide tendency than Et2O) and often better phase behavior; verify analytically.

• Waste minimization

  • Consolidate organic waste streams and implement microscale assays (96/384-well formats) to reduce total solvent use.

These recommendations are general principles; always prioritize data quality and material integrity.

Pharmaceutical Uses

No pharmacopeial status, excipient role, or formulation use is specified for this item. This product is supplied strictly for research use only (as stated in the Product Data) and is not intended for human or veterinary use.

• General considerations for research compounds (not item-specific)

  • Can serve as an analytical reference standard during early method development (e.g., LC–MS retention time, response factor assessment).
  • If preformulation studies are desired, evaluate solid-state form (amorphous vs crystalline), hygroscopicity, and basic salt screening to understand solubility/permeability trade-offs—strictly for research.
  • For in vitro dose-form simulation (e.g., dissolution studies), ensure any excipients or vehicles used do not interfere with analytical detection.

• Regulatory note

  • Not GMP manufactured unless explicitly stated in the CoA. Not suitable for clinical, diagnostic, or therapeutic applications.

• Documentation to request if needed

  • Extended impurity profile, residual solvent analysis, water content, and stability data under ICH-like conditions—when relevant for method development. Availability varies by product and is not guaranteed for this item.

Item-specific pharmaceutical use information is not provided; refer to CoA/Spec Sheet for any additional quality declarations.

Physical Properties

Item-specific specifications are not disclosed for this compound.

• Reported/Provided for this item

  • Appearance: Not specified for this item; refer to CoA/Spec Sheet.
  • Molecular Weight: Not specified for this item; refer to CoA/Spec Sheet.
  • Solubility: Not specified for this item; refer to CoA/Spec Sheet.
  • Melting/Boiling point, density, refractive index, pKa/logP: Not specified for this item; refer to CoA/Spec Sheet.

• Practical, literature-based guidance for library-type small molecules (general, not item-specific)

  • Solubility: Many screening compounds are formulated as DMSO stocks (10–50 mM). If aqueous work is required, co-solvents (DMSO ≤1–2% v/v in final assay), or surfactant-containing buffers (e.g., 0.01–0.05% Tween-20) can aid dispersion.
  • Stability: Aromatic/heteroaromatic scaffolds may be light-sensitive; store protected from light until specifications are known. Hydrolytically labile motifs (esters, lactams, sulfonyl fluorides) may require anhydrous handling.
  • Ionization: If an acid/base is suspected from assay behavior, evaluate pH-dependent solubility via small-scale titration and UV/LC profiling.

• Recommended characterization (general)

  • LC–MS stability check of DMSO stock at room temperature and 4–8 °C over 48–72 h.
  • If crystalline, record a DSC/TGA trace to gauge melt/decomposition and residual solvent content.

All numerical property values for this specific item are currently not specified; please consult the CoA/Spec Sheet for authoritative data.

Quality and Grades

• Item-specific grade/purity

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

• How to interpret grades (general guidance)

  • Screening/Library grade: Typically adequate for biochemical/cell assays; identity and purity often ≥95% by LC–UV/MS, but confirm by CoA.
  • Research/Analytical grade: May include tighter controls on residual solvents/water and documented spectral identity.
  • HPLC/UPLC reference standard: Emphasizes purity and trace impurity profiling with certified values.

• What to verify for this item

  • Purity methodology (e.g., LC–UV at multiple wavelengths, ELSD); ensure no co-eluting impurities at assay-relevant wavelengths.
  • Residual solvents and water (KF) if solubility/stability is assay-limiting.
  • Salt form and counterion content (if applicable), as they impact solubility and potency normalization.

• Stabilizer/antioxidant

  • Not specified for this item; refer to CoA/Spec Sheet. If none is stated, assume neat compound. For air-sensitive species, consider storing under inert gas with desiccant.

• Batch-to-batch consistency controls (recommended practice)

  • Retain an internal reference chromatogram/spectrum for each lot.
  • If used in SAR/medchem, normalize potency data to assay-verified purity on the day of testing.

Reaction and Applications

This product is listed within a small-molecule/compound-library category and is typically intended as a research probe or screening hit/reference, rather than as a synthetic reagent.

• Typical research applications (general, not item-specific)

  • Biochemical and cell-based assay evaluation as a test article or tool compound.
  • Analytical reference for LC/LC–MS method development, retention-time locking, and stability-indicating method qualification.
  • Target engagement and mechanism-of-action studies using biophysical methods (e.g., DSF, SPR, MST), provided identity and purity are verified.

• Not commonly used for

  • Stoichiometric/spectator reagent roles (e.g., bases, oxidants) or as a general solvent—this is not a commodity reagent.

• Practical tips (general)

  • Prepare fresh DMSO stocks for potency-critical work; assess freeze–thaw stability (≥3 cycles) by LC–MS.
  • Light and air: Given argon-charged storage, minimize exposure to air; use amber vials if chromophores are suspected.
  • Adsorption losses: Low-binding plastics or glass can reduce variability at sub-micromolar dosing.

• Expanding on manufacturer “Research use only” note

  • Suitable for in vitro laboratory research workflows. Not for diagnostic, therapeutic, animal, or human use. If used in live-cell systems, validate vehicle controls and confirm absence of overt cytotoxicity under assay conditions.

No specific biological target or application is provided for this item; plan experiments accordingly and verify activity in your system of interest.

Reaction Conditions

Not applicable. And1-IN-1 is supplied as a research-use small molecule, not a reagent for performing chemical transformations. No item-specific reaction conditions, catalysts, or yields are applicable or provided.

• General note

  • If the compound is to be used in biochemical or cellular assays, see Application Protocols for guidance on stock preparation and dosing rather than chemical reaction conditions.

• Analytical method development (general)

  • For LC–MS: Start with water/acetonitrile gradients (0.1% formic acid or ammonium acetate, pH 3–6) and adjust based on observed retention and ionization.

No literature reaction conditions are provided or implied for this item.

Safety and Handling

Item-specific GHS and hazard information are not provided in the listing; always consult the SDS before use.

• Item-specific hazard data

  • Signal Word: Not specified for this item; refer to SDS.
  • H-Statements: Not specified for this item; refer to SDS.
  • GHS Classification: Not specified for this item; refer to SDS.
  • Pictograms: Not specified for this item; refer to SDS.

• Storage and transport

  • Storage Conditions (provided): Store at −20 °C, Argon charged. Protect from moisture and air. Keep container tightly closed; minimize headspace oxygen.
  • Shipping: Ice chest + ice pads (provided). Bring to cold storage promptly upon receipt.

• General laboratory precautions for small-molecule research compounds (not item-specific)

  • PPE: Lab coat, safety glasses, nitrile gloves. Work in a fume hood. Avoid inhalation of dusts/aerosols and skin contact.
  • Incompatibilities: Until functional groups are known, avoid strong oxidizers/reducers, strong acids/bases, and nucleophiles. Keep away from ignition sources if solvent-wet.
  • Hygroscopicity/air sensitivity: The argon charge indicates potential air/moisture sensitivity; open under inert gas if possible.
  • Spill/first aid (overview): For small spills, absorb with inert material and dispose per local regulations. In case of contact, rinse with water for 15 minutes and seek medical attention as needed.

• Waste

  • Collect in organic waste stream unless aqueous compatibility is confirmed. Label as “experimental compound—hazard unknown.”

Solvent Selection

Because no structural data are provided, solvent selection should follow a practical screen commonly used for small-molecule inhibitors.

• Primary stock preparation (general recommendation)

  • DMSO: First-choice solvent for stocks (10–50 mM), given broad solvating power and assay compatibility. Filter (0.2 µm PTFE) if particulates persist.

• Co-solvent strategies for working solutions (general)

  • Aqueous buffers: Dilute DMSO stock into buffer (final DMSO ≤1–2% v/v) to minimize vehicle effects. Consider adding 0.01–0.05% nonionic surfactant to aid wetting.
  • Alternative organics for method development: Acetonitrile, methanol, isopropanol for LC; ethyl acetate, acetone, and toluene for extractions (selection depends on polarity and stability).

• Practical screening set

  • Polar aprotic: DMSO, DMF, NMP (use caution: cytotoxic, harder to remove).
  • Protic: MeOH, EtOH (can cause salt formation/solvolysis for reactive motifs).
  • Nonpolar: EtOAc, MTBE, toluene, CPME (for partitioning or crystallization trials).

• Selection tips (general)

  • If precipitation occurs upon dilution: Increase temperature slightly, add small amounts of co-solvent (MeCN or EtOH), or reduce concentration.
  • For LC–MS: Favor MeCN/H2O with 0.1% formic acid or ammonium acetate, adjusting pH to improve peak shape.

All solvent recommendations above are general guidance and not item-specific; verify compatibility experimentally.

Storage and Reconstitution

• Item-specific storage and shipping

  • Storage Conditions: Store at −20 °C, Argon charged (provided). Keep tightly closed in a dry, inert atmosphere. Protect from light until more data are known.
  • Shipped In: Ice chest + ice pads (provided). Upon receipt, allow the sealed container to equilibrate to room temperature in a desiccator before opening to prevent condensation.

• Reconstitution (general guidance, not item-specific)

  • Preferred solvent: Anhydrous DMSO for primary stocks (typical 10–50 mM). If alternative solvents are needed, evaluate MeCN or EtOH on a small scale.
  • Procedure: Open vial under inert gas where feasible. Add calculated solvent volume, cap, vortex to homogeneity. If undissolved solids persist, warm gently (≤37 °C) or sonicate briefly. Avoid exposure to ambient humidity.

• Aliquoting and stability

  • Divide stock into single-use aliquots to minimize freeze–thaw. Store aliquots at −20 °C under inert gas. Record preparation date and concentration on each vial.
  • Stability: Not specified for this item; refer to CoA/Spec Sheet. As a precaution, re-check integrity by LC–MS after 3–6 months or following multiple freeze–thaw cycles.

• Handling tips

  • Use dry syringes or positive-displacement pipettes for viscous DMSO solutions.
  • Limit headspace oxygen in storage vials (argon blanket). Include desiccant in secondary containment.

This product is for research use only. Consult the CoA and SDS for definitive specifications and safety information.

Structure and Identity

Brief overview: And1-IN-1 (SKU: A1426637) is supplied as a research-use small molecule in our small-molecule/compound-library category. The supplier has not disclosed a structural identifier.

• Item-specific identifiers (from Product Data)

  • Product Name: And1-IN-1
  • CAS: 2451028-69-4
  • Molecular Formula: Not specified for this item; refer to CoA/Spec Sheet.
  • Molecular Weight: Not specified for this item; refer to CoA/Spec Sheet.
  • InChIKey: Not specified for this item; refer to CoA/Spec Sheet.
  • SMILES: Not specified for this item; refer to CoA/Spec Sheet.

• Structural features

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

• 2D structure description

  • Not specified. No skeletal formula, functional groups, or ring systems have been provided in the current listing.

• Notes on identity confirmation (general guidance)

  • For new lots, consider orthogonal identity checks (LC–MS with accurate mass, 1H NMR, and, where feasible, 13C NMR) against the certificate of analysis.
  • If the vendor provides only a CAS number, cross-reference any public registry entries with care; data can vary between registries for screening compounds.

• Stereochemistry and polymorphism

  • Not specified for this item; refer to CoA/Spec Sheet. If stereochemistry matters to your assay, verify enantiomeric/diastereomeric purity by chiral HPLC or relevant chiroptical methods.

Synthetic Utility

This product is sold as a discrete small molecule for research screening and is not positioned as a synthetic building block or reagent.

• Applicability to synthesis

  • Without a disclosed structure, no item-specific functional group reactivity can be described. It is generally not used as a protecting group, coupling partner, or stoichiometric reagent.

• When it may still be relevant to synthesis (general)

  • As an internal standard or external reference in analytical monitoring of reactions (LC/LC–MS retention alignment).
  • As a comparator in structure–activity relationship (SAR) campaigns where analog synthesis is pursued; the parent compound may guide retrosynthetic planning once the structure is known from the CoA/literature.

• Recommendations

  • If derivatization is intended, obtain full structural and spectral data first. Confirm stability toward planned reaction conditions (acid/base, redox, heat) at small scale.

Because no structural or functional group information is provided, synthetic utility for this specific item cannot be detailed. Consult the CoA/Spec Sheet if the supplier discloses structure.

Target Specificity

No target, binding partner, or selectivity profile is provided for this product in the current listing.

• Item-specific information

  • Target/Pathway: Not specified for this item; refer to CoA/Spec Sheet.
  • Assay-validated potency/selectivity: Not specified for this item; refer to CoA/Spec Sheet.

• General recommendation

  • If target specificity is critical, obtain or generate potency data across primary target and counter-panels (orthogonal assays). Confirm absence of assay interference by including detergents, redox quenchers, and aggregation controls as appropriate.

No claims of biological activity are made here; this product is for research use only.

Domande frequenti

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

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 2451028-69-4, the molecular formula is C15H11BCl2O2, and the molecular weight is 304.96 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.