IR-990 , CAS No.I1452953

CAS: I1452953 Cat. No.: I1452953 Formula: C₄₉H₄₇BI₂N₂O₃ Molecular Weight: 976.53

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

IR-990 is an activatable NIR-II fluorescent probe with an acceptor-π-acceptor (A-π-A) skeleton for real-time detection of H 2 O 2 in vivo. IR-990 is a powerful diagnosis of agent-induced liver injury (DILI).

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

Molecular Weight

976.53

Application Protocols

No validated, item-specific protocols are provided in the Product Data. The following are general example workflows (not item-specific; adapt to your system):

• Preparing a dye stock solution:

  • Weigh dye quickly under low light. Dissolve in anhydrous DMSO to 5–10 mM. Vortex gently, then sterile-filter (0.22 µm) into an amber vial. Aliquot and store at −20°C.
  • Record UV–Vis spectrum to verify λmax and concentration (using literature ε for your scaffold, if available).

• Example amine conjugation (if NHS ester; general):

  • Dissolve biomolecule in 50 mM carbonate buffer, pH 8.5 (no primary amines like Tris).
  • Add dye stock dropwise to achieve desired molar ratio (e.g., 2–5 eq per accessible amine). React 30–60 min at RT in the dark.
  • Quench residual NHS ester with 10–20 mM Tris or ethanolamine if compatible. Purify the conjugate by desalting/SEC. Determine degree of labeling spectroscopically.

• Example thiol conjugation (maleimide; general):

  • Reduce disulfides to generate free thiols as needed; buffer at pH 6.8–7.2 with EDTA. Add dye stock; react 30–60 min in the dark. Purify as above.

• Storage of conjugates:

  • Store at 4°C (short term) or −20°C (longer term) in amber tubes. Avoid repeated freeze–thaw. Include suitable preservatives only if compatible with downstream use.

Verify the suitability of these steps for IR-990 once the functional form is confirmed on the CoA/Spec Sheet.

Biological Roles

No biological function or target information is provided for this specific item.

• Item-specific facts (from Product Data):

  • Category: Life science reagent; For research use only.

• General/literature context for NIR fluorescent small molecules (not item-specific):

  • NIR dyes are commonly used as exogenous optical reporters in biochemical assays due to lower background autofluorescence and deeper light penetration in the NIR range.
  • They typically do not possess innate biological roles; rather, they serve as labels or reporters when conjugated to biomolecules or delivered within model systems.
  • Charge and hydrophilicity modulate nonspecific binding, cellular uptake, and biodistribution in research models; sulfonated/zwitterionic dyes tend to reduce nonspecific interactions versus hydrophobic cationic dyes.

• Practical notes:

  • Validate assay interference: some dyes can quench or enhance signals via FRET, inner-filter effects, or protein binding.
  • Confirm cytotoxicity/background effects empirically at the working concentration; keep DMSO below commonly acceptable thresholds for your system.

No clinical or therapeutic claims are made; this product is intended strictly for laboratory research.

Buffer Applications

Item-specific buffer recommendations are not provided; consult the CoA/Spec Sheet. The following is general guidance for dye handling and conjugation workflows (not item-specific):

• Stock preparation:

  • Prepare concentrated stocks in anhydrous DMSO or DMF under low light; sterile-filter (0.22 µm) if used in biological assays; aliquot and store at −20°C.

• Conjugation to primary amines (if dye is an NHS ester; general):

  • Buffer: 50–100 mM sodium bicarbonate/carbonate, pH 8.3–8.6; avoid Tris/primary amine buffers.
  • Typical organic co-solvent: 10–20% DMSO to maintain dye solubility; keep reaction 30–120 min at RT, protected from light.

• Conjugation to thiols (if maleimide; general):

  • Buffer: 50 mM phosphate or HEPES, pH 6.5–7.2 with 1–5 mM EDTA; avoid amines at higher pH.

• Aqueous handling:

  • For water-soluble dyes, PBS or HEPES, pH 7.2–7.5, are common for dilution and storage of conjugates.
  • Add stabilizers compatible with your assay (e.g., 0.02% sodium azide for microbial control in non-cellular uses); confirm absence if using live cells.

• Analytical checks:

  • Monitor coupling efficiency by UV–Vis (degree of labeling) and remove free dye via desalting or SEC.

Note: If IR-990 is not a reactive derivative, the conjugation-specific buffer advice may not apply.

Green Alternatives

This section provides general sustainability guidance for handling/using organic dyes; no item-specific alternatives are stated in the Product Data.

• Solvent choices (general guidance, not item-specific):

  • Prefer water or buffered aqueous media when the dye is intrinsically water-soluble.
  • Replace DMF/DMAC/NMP with greener high-polarity alternatives when feasible:
    • Cyrene or GBL (depending on reaction compatibility)
    • 2-MeTHF or CPME in place of chlorinated solvents for extractions/workups
  • Use ethanol or isopropanol where solvency and assay compatibility allow.

• Comparative considerations (general):

  • DMSO vs DMF: DMSO is generally lower hazard and more biodegradable; both give strong solvency. DMF has stricter regulatory scrutiny.
  • Aqueous buffers vs organic: aqueous systems reduce VOCs and waste, but may accelerate hydrolysis for activated esters; balance green goals with performance.

• Process minimization:

  • Prepare concentrated stocks to reduce solvent use; aliquot to limit freeze–thaw waste.
  • Employ microplate-based screening to minimize reagent consumption.

• Waste handling:

  • Collect dye-containing waste separately; strongly colored, conjugated organics can be persistent. Follow institutional hazardous waste protocols.

Tradeoffs: Greener substitutes may change solubility, reaction rate, or spectral properties; validate performance and stability before scale-up.

Pharmaceutical Uses

No pharmacopeial status, excipient role, or formulation specifications are provided for this item. The following points are general research/process-development context (not item-specific and not for clinical use):

• Potential roles in R&D (general):

  • Optical tracers and in-process indicators for device qualification, sensor calibration, or imaging method development.
  • Reference standards for instrument performance verification in the NIR range.
  • Prototype labeling of research-grade biomolecules to evaluate assay formats prior to considering GMP-grade materials.

• Considerations before any regulated use:

  • Identity, purity, residual solvents, elemental impurities, bioburden/endotoxin, and leachables must be controlled and documented—none are specified for this item.
  • Stability-indicating methods (HPLC/UPLC with photodiode array and MS) are essential to define shelf life under intended storage conditions.

• Important disclaimer:

  • For research use only. Not for human or animal therapeutic, diagnostic, or clinical applications. No claims are made regarding safety or efficacy in vivo.

For any translational pathway, source or qualify a grade appropriate to the intended use (e.g., GMP, compendial)—this listing does not provide such assurances.

Physical Properties

Item-specific values are not provided in the Product Data and should be confirmed on the CoA/Spec Sheet.

• Item-specific facts (from Product Data):

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

• General/literature context (not item-specific):

  • Many NIR organic dyes are solid at room temperature (often dark green/blue/purple) and highly light-sensitive. They may be supplied as free dyes or as activated esters/salts.
  • Solubility trends: hydrophobic core dyes typically dissolve in polar aprotic solvents (DMSO, DMF, acetonitrile) and less so in water; sulfonated/zwitterionic variants can be water-soluble.
  • Optical properties commonly reported for NIR dyes (literature, not for this item): absorption maxima in the 700–900+ nm region, high molar absorptivity, and environment-sensitive fluorescence quantum yields.
  • Stability considerations: conjugated dyes can degrade via photooxidation; moisture or nucleophiles can hydrolyze activated esters.

• Practical verification upon first use (recommended):

  • Record UV–Vis spectrum to confirm characteristic λmax and purity profile for your lot.
  • Prepare a small solubility screen in your intended solvents/buffers.
  • If an activated ester is suspected, assess hydrolysis rate in buffered aqueous media by UV–Vis/HPLC to define working time windows.

Quality and Grades

• Item-specific facts (from Product Data):

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

• How to interpret grade (general guidance; not item-specific):

  • “Analytical” or “Spectrophotometric” grade dyes typically feature low inorganic/organic impurities and defined optical purity (e.g., minimal side-absorption shoulders) to support quantitative spectroscopy.
  • “Bioconjugation” or “Labeling” grade often implies tight control of water content and hydrolysable impurity levels, with batch QC by HPLC, MS, and functional assay (e.g., active ester content). Low bioburden and low endotoxin may be specified for some research workflows, but confirm on CoA.
  • “HPLC grade” refers to solvents; for dyes, analogous expectations are low UV background and minimal non-volatile residues affecting chromatography and imaging.

• What to confirm for this item (recommended):

  • Purity basis and method (e.g., HPLC area %, qNMR). If an activated form, confirm active content and residual free acid.
  • Water content and residual solvent profile (Karl Fischer/GC) if relevant to your application.
  • Optical QC: λmax, ε, fluorescence profile, and impurity shoulders. Batch-to-batch variation should be minimal for quantitative assays.

• Stabilizers/additives:

  • Not specified for this item; refer to CoA/Spec Sheet. If stabilizers are present (e.g., trace acid, BHT), evaluate impact on sensitive assays and removal protocols.

Reaction and Applications

• Item-specific facts (from Product Data):

  • Manufacturer Applications: Not specified.

• General/literature applications for NIR dyes and related probes (not item-specific):

  • Optical readouts: absorbance/fluorescence standards, plate-based assays, in-gel imaging, and instrument calibration in the NIR window, where autofluorescence is lower.
  • Bioconjugation: when available as reactive derivatives (e.g., NHS ester, isothiocyanate, maleimide, azide/alkyne), attachment to proteins, peptides, antibodies, oligonucleotides, or nanoparticles. Resulting conjugates enable Western blot, microscopy, flow cytometry, and biosensing.
  • Materials/analytics: doping of polymers, hydrogels, or microbeads; creation of NIR barcodes and ratiometric sensors.

• Mechanistic/practical notes (general):

  • NHS ester coupling to primary amines proceeds via nucleophilic acyl substitution; optimal pH 7.5–8.5 in amine-free buffers, with brief exposure to aqueous media to limit hydrolysis.
  • Maleimide–thiol Michael addition is efficient at pH ~6.5–7.5; avoid amines that can compete at higher pH.
  • Click chemistry (azide–alkyne, strain-promoted) offers bioorthogonal labeling under mild, aqueous conditions.

• Practical tips:

  • Confirm reactive handle and degree of functionalization on CoA.
  • Use anhydrous solvent for stock; minimize DMSO in final aqueous formulations.
  • Protect from light and oxygen; include antioxidants only if compatible with the application.

Note: Specific reactivity and suitability depend on the actual functional groups of IR-990, which are not specified for this item.

Reaction Conditions

No reaction conditions are specified for this item. Below are general literature-guided conditions for common dye-related transformations (not item-specific):

• Amine coupling via NHS ester (general):

  • Solvent/buffer: anhydrous DMSO stock; react in 50–100 mM carbonate buffer, pH 8.3–8.6, 10–20% DMSO co-solvent.
  • Temperature/time: RT, 30–120 min. Exclude light; minimize water exposure of stock.

• Thiol conjugation via maleimide (general):

  • Buffer: 50 mM phosphate or HEPES, pH 6.5–7.2 with 1–5 mM EDTA.
  • Temperature/time: RT, 30–90 min; avoid competing nucleophiles.

• Click chemistry (azide/alkyne; general):

  • Solvent: aqueous buffer with t-BuOH or DMSO co-solvent; Cu(I)-catalyzed (with stabilizing ligands) or strain-promoted (no metal).
  • Temperature/time: RT to 37°C; 15–120 min depending on partners.

• Purification/analysis:

  • Remove free dye by desalting/SEC; verify by UV–Vis and HPLC. Determine degree of labeling spectroscopically.

• Photostability considerations:

  • Use amberware, reduce oxygen exposure, and limit intense illumination during reactions.

These conditions are general starting points. The exact conditions suitable for IR-990 depend on its actual functional groups and solubility profile, which are not specified for this item; confirm on the CoA/Spec Sheet.

Safety and Handling

Safety information is incomplete in the Product Data; consult the SDS for definitive guidance.

• Item-specific facts (from Product Data):

  • Storage: Store at −20°C; shipped cold (ice chest + ice pads)
  • GHS Classification, Signal Word, H-Statements, Pictograms: Not specified for this item; refer to SDS.

• General laboratory precautions (not item-specific):

  • PPE: lab coat, safety glasses, and appropriate chemically resistant gloves. Use in a fume hood to avoid inhalation of dust/aerosols or solvent vapors during dissolution.
  • Light sensitivity: cover containers and solutions with foil or use amber vials to minimize photodegradation.
  • Avoid contact with strong oxidants/reductants unless intended; highly conjugated dyes may undergo redox-driven degradation.
  • If supplied as an activated ester (general case): avoid exposure to moisture and amine-containing buffers; hydrolysis can generate irritant byproducts.

• First-aid overview (defer to SDS):

  • Inhalation: move to fresh air; seek medical attention if symptoms persist.
  • Skin/eye contact: rinse with water for at least 15 minutes; remove contaminated clothing; obtain medical advice.
  • Ingestion: rinse mouth; do not induce vomiting; seek medical attention.

• Storage incompatibilities (general):

  • Protect from light, moisture, and elevated temperatures. Segregate from strong oxidizers and bases/acids when structural sensitivity is unknown.

Always defer to the product’s SDS and institutional EHS policies for authoritative hazard classifications and spill/cleanup procedures.

Solvent Selection

• Item-specific facts (from Product Data):

  • No specific solvent recommendations are provided; refer to CoA/Spec Sheet.

• General/literature guidance for NIR/organic dyes (not item-specific):

  • Polar aprotic solvents (DMSO, DMF, acetonitrile) frequently provide high solubility for hydrophobic chromophores and are compatible with many bioconjugation workflows (subsequent dilution into buffer).
  • Aqueous compatibility is scaffold-dependent. Sulfonated/zwitterionic dyes can dissolve directly in water or PBS; hydrophobic cyanines often require co-solvent (≤1–5% DMSO) or surfactant.
  • For stock solutions intended for biological assays, sterile-filter through 0.22 µm into amber vials; store aliquots at −20°C.

• Small comparison (general guidance):

  • DMSO: excellent solvency; miscible with water; can affect cells/enzymes at ≥0.5–1% v/v—minimize final concentration.
  • DMF: strong solvency; less desirable for bioassays; moisture sensitive; harder to remove than DMSO.
  • Acetonitrile: volatile, HPLC-compatible; lower solvency for very hydrophobic dyes vs DMSO/DMF.
  • Aqueous buffers (PBS/HEPES): preferred for water-soluble dyes and post-conjugation steps; avoid primary amines if using NHS esters.

• Practical tips:

  • Perform a micro-scale solubility screen in intended media.
  • Degas solutions if photostability is critical; oxygen can accelerate photooxidation.
  • Maintain low light exposure throughout preparation and storage.

Storage and Reconstitution

• Item-specific facts (from Product Data):

  • Storage Conditions: Store at −20°C.
  • Shipped In: Ice chest + ice pads.
  • Appearance, solvent for reconstitution, stabilizers: Not specified for this item; refer to CoA/Spec Sheet.

• General storage guidance for organic/NIR dyes (not item-specific):

  • Protect from light and moisture; use amber vials and desiccated secondary containment.
  • Minimize headspace oxygen if photostability is critical (e.g., nitrogen backfill).
  • Aliquot upon first opening to avoid repeated freeze–thaw and moisture ingress.

• Reconstitution (general suggestions):

  • Prepare concentrated stocks in anhydrous DMSO or DMF unless the dye is explicitly water-soluble; filter sterilize for biological uses.
  • Record UV–Vis after reconstitution to verify identity/concentration and to assess any degradation.
  • Working solutions in aqueous buffers should be prepared fresh and used promptly; many activated dyes hydrolyze in water.

• Stability checks:

  • Periodically assess stored aliquots by UV–Vis/HPLC for degradation (peak shifts, new shoulders) and discard if significant changes are detected.

Always consult the CoA/Spec Sheet for any item-specific reconstitution solvent, concentration limits, and shelf-life. For research use only.

Structure and Identity

Brief overview: IR-990 is listed under life-science reagents; detailed structure/identity information for this specific catalog item is not provided in the Product Data.

• Item-specific facts (from Product Data):

  • Product Name: IR-990
  • SKU: I1452953
  • CAS: I1452953 (cataloging placeholder; not a registry-validated CAS)
  • Storage: Store at −20°C; shipped on ice with ice pads
  • 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.

• General/literature context (not item-specific):

  • Reagents named with “IR-” often denote near-infrared (NIR) dyes or probes used in optical imaging, labeling, or assay readouts. Such molecules frequently contain extended conjugated systems (e.g., polymethine/cyanine, squaraine, or donor–acceptor scaffolds) enabling strong absorption/emission beyond 700 nm.
  • Common structural features in NIR dyes include quaternary ammonium indolinium/benzindolium rings (cyanine class), zwitterionic sulfonates for aqueous solubility, or reactive handles (e.g., NHS ester, maleimide) for bioconjugation.

• What to verify upon receipt (best practice):

  • Confirm exact chemical name, structure, formula, and molecular weight on the CoA/Spec Sheet and label.
  • Check batch-specific spectral data (λmax, ε, fluorescence) if supplied.
  • Confirm presence/absence of reactive functional handles (e.g., NHS ester) as it dictates handling and use.

Synthetic Utility

Because the structure and functional groups of IR-990 are not specified, item-specific synthetic roles cannot be assigned. The following outlines general synthetic utilities of NIR dye scaffolds (not item-specific):

• Chromophore platforms:

  • Cyanines, squaraines, BODIPYs, and donor–acceptor push–pull systems serve as modular cores to build probes with tailored absorption/emission.
  • Installation of sulfonates, PEG chains, or zwitterions can tune solubility and reduce nonspecific interactions.

• Functional handles for derivatization (general):

  • Carboxylates (→ NHS esters), isothiocyanates, maleimides, azides/alkynes enable conjugation to biomolecules or surfaces.
  • Halogenation or activated positions on heterocycles allow cross-coupling (Suzuki, Sonogashira) to extend conjugation or introduce affinity ligands.

• Retrosynthetic value:

  • Many dyes can be disconnected into heteroaromatic quaternization precursors and a polymethine linker; modular assembly facilitates SAR studies.

• Practical tips:

  • Protect light-sensitive intermediates; conduct scale-up with amber glassware and reduced headspace oxygen.
  • Use mild conditions to avoid chromophore bleaching (avoid strong oxidants/bases unless required and validated).

Confirm the actual functional groups of IR-990 on the CoA/Spec Sheet before planning any synthesis or derivatization.

Target Specificity

This section applies primarily to biological macromolecules (e.g., antibodies, peptides) with defined targets. For IR-990, no target, antigen, clone, or species reactivity information is provided.

• Item-specific facts (from Product Data):

  • Target, epitope, clone, isotype, species cross-reactivity: Not specified for this item; refer to CoA/Spec Sheet.

• Note:

  • If IR-990 is a small-molecule dye, inherent “target specificity” would arise only when conjugated to a targeting ligand (antibody, peptide, small-molecule binder). Such information would be specific to the conjugate, not the dye itself.