Bay-784 - ≥99% , CAS No.1631164-24-3

CAS: 1631164-24-3 Cat. No.: B954799 Formula: C₂₉H₂₆ClF₄N₃O₅S₂ Molecular Weight: 672.100

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥99%

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.

Action Type

ANTAGONIST

Purity

≥99%

Names and Identifiers

• Canonical Smiles: C1CC1[C@H]2C3(CCS(=O)(=O)CC3)C4=C(N2S(=O)(=O)C5=CC=C(C=C5)F)C=CC(=C4)C(=O)NCC6=C(C=C(C=N6)C(F)(F)F)Cl
• IUPAC Name: (2S)-N-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide
• InChIKey: PZGSYNNVPNLHQG-SANMLTNESA-N
• INCHI: 1S/C29H26ClF4N3O5S2/c30-23-14-19(29(32,33)34)15-35-24(23)16-36-27(38)18-3-8-25-22(13-18)28(9-11-43(39,40)12-10-28)26(17-1-2-17)37(25)44(41,42)21-6-4-20(31)5-7-21/h3-8,13-15,17,26H,1-2,9-12,16H2,(H,36,38)/t26-/m0/s1
• Molecular Weight: 672.100

Chemical and Physical Properties

• Molecular Weight: 672.100 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 6
• Exact Mass: 671.094 Da
• Monoisotopic Mass: 671.094 Da
• Topological Polar Surface Area: 130.000 Ų
• Heavy Atom Count: 44
• Formal Charge: 0
• Complexity: 1280.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Application Protocols

• Item-specific

  • No tested applications, protocols, or recommended dilutions are provided for BAY‑784.

• General protocol guidance (not item-specific)

  • For biochemical assays: Prepare a fresh high-concentration DMSO stock (if soluble), then perform a serial dilution to the working range. Maintain consistent final DMSO across wells.
  • For cell-based assays: Confirm solubility and cytotoxicity of the vehicle. Include vehicle-only controls and assess compound carryover or adsorption to plastics.
  • For LC–MS quantitation: Develop an internal standard strategy (stable isotope or structural analog) and evaluate matrix effects via post-column infusion or matrix factor experiments.
  • Always verify identity/purity before use in critical experiments.

Biological Roles

• Item-specific

  • No biological function, target class, or pathway information is provided for BAY‑784 in this listing.

• General considerations (not item-specific)

  • Compounds with “BAY‑” prefixes can represent diverse target classes (e.g., enzymes, receptors, epigenetic readers), but such attribution should not be assumed without explicit structural and target disclosure.
  • If the compound is intended as a biochemical probe, confirm the following from primary sources before use:
    • Target identity and binding mode (biochemical KD/IC50, selectivity panel)
    • Cellular potency (EC50/IC50) and off-target liabilities
    • Permeability and efflux behavior, protein binding, and metabolic stability
  • For cell biology, assess cytotoxicity and vehicle effects across relevant concentrations and exposure times.

• Research-use notice

  • As stated by the supplier: For research use only. Not for human or veterinary use, diagnostics, or household applications.

Buffer Applications

• Applicability

  • BAY‑784 is listed as a small-molecule research compound; it is not a buffering agent and has no defined pKa/acid–base system in this listing. Specific buffer formulations are therefore not applicable.

• Practical notes (general)

  • If preparing assay solutions, dissolve a small aliquot in an appropriate co-solvent (often DMSO), then dilute into the target buffer while monitoring for precipitation.
  • Choose buffer systems compatible with the intended biological assay (e.g., HEPES, PBS, Tris), adjusting pH and ionic strength to maintain compound stability once the ionization profile is known from the CoA/literature.

Green Alternatives

• Item-specific

  • No solvent or process details are specified for BAY‑784; green assessment must therefore focus on handling and analytical choices rather than synthesis.

• General strategies to improve sustainability (not item-specific)

  • Prefer greener solvents for dissolution and chromatography when compatible with the compound:

  | Use case | Conventional | Greener alternative | Trade-offs | |---|---|---|---| | Stock solutions | DMF | GBL, Cyrene, PC/EC blends | Viscosity, compatibility with assays | | LC mobile phase | ACN | EtOH or MeOH | Backpressure, selectivity shifts | | Extraction/workup | DCM | EtOAc or MTBE | Emulsions, volatility | | Crystallization | Toluene | IPA/EtOAc mixtures | Polymorph control |

  • Minimize DMSO concentration in biological assays to reduce environmental load and assay artifacts; dispose of halogenated and amide solvents per local regulations.
  • Use microscale solubility and stability screens to reduce solvent consumption.

• Documentation

  • Record solvent volumes and waste streams to support lab-level green metrics (E-factor approximations) and to facilitate substitution when performance is equivalent.

Pharmaceutical Uses

• Item-specific

  • No pharmacopeial status, excipient role, or formulation designation is provided for BAY‑784.

• General guidance (not item-specific; research-only context)

  • For pre-formulation research, evaluate:
    • Solubility in pharmaceutically relevant vehicles (PEG 400, Captisol, cremophor-free systems) and co-solvent blends.
    • Stability under pH 2–9, oxidative stress (H2O2), and light exposure to identify degradation pathways.
    • Solid-state behavior (DSC/TGA, XRPD) if sufficient material is available, to inform salt/co-crystal screening when ionizable motifs exist (unknown here).
  • No clinical or therapeutic claims are made or implied. This product is supplied strictly for laboratory research use.

Physical Properties

• Item-specific (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.
  • Physical state, MP/BP, density, refractive index, pKa/logP, UV cutoff, solubility: Not specified for this item; refer to CoA/Spec Sheet.

• Literature/computed values (general guidance, not item-specific)

  • In the absence of a structure (SMILES/InChI with atoms), computed properties (cLogP, pKa, polar surface area) cannot be generated. If a structure becomes available, quick screening can be performed with standard cheminformatics tools to predict:
    • Ionization state vs. pH (for buffer selection)
    • Solubility class and likely preferred solvents (DMSO, DMF, MeOH, IPA, EtOAc, etc.)
    • UV–vis features for assay development (π–π* bands for aromatics; n–π* for carbonyls)

• Practical notes (general)

  • For unknown solids/liquids, begin with a small-scale solubility screen in analytically pure DMSO, MeOH, ACN, EtOH, water (if appropriate), and one mid-polar aprotic solvent (e.g., DMF), recording qualitative solubility and stability over 24–48 h at RT and 4 °C.
  • If light sensitivity is suspected, perform parallel tests under foil wrap and ambient light.
  • If hygroscopicity is unknown, weigh rapidly in a low-humidity environment and recheck mass drift after desiccation.

Quality and Grades

• Item-specific (from Product Data)

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

• Interpreting grade and documentation (general guidance)

  • In the absence of an explicit grade (e.g., AR, HPLC, Biochemical/Cell culture), confirm intended use with the CoA and Specification Sheet. These documents typically define assay/purity basis (HPLC/GC/NMR), limits for residual solvents/metals, and acceptance criteria.
  • For small-molecule research tools, typical quality controls may include: HPLC area % purity, 1H NMR identity, water content (KF), and residual solvent profile. Item-specific thresholds are not provided here and must be confirmed on the CoA.

• Stabilizers and additives

  • No stabilizer is listed for this item. If stability concerns arise (e.g., hydrolysis, oxidation), consider aliquoting under inert atmosphere and storing desiccated at −20 °C. If a stabilizer is present on the CoA, evaluate compatibility with downstream assays.

• Practical recommendations

  • Request the latest batch CoA before critical experiments.
  • Perform incoming verification: quick HPLC purity check and NMR identity where feasible.
  • For analytical applications, establish a retained reference sample and document storage/time-in-use to manage potential degradation.

Reaction and Applications

• Item-specific applications (from Product Data)

  • No manufacturer application notes are provided for this item.

• General research uses for small-molecule reference materials (not item-specific)

  • Analytical reference standard for method development: HPLC/LC–MS retention mapping, MS fragmentation library building, and stability-indicating methods.
  • Probe evaluation workflows (if a biological target is later confirmed via CoA/literature): in vitro biochemical assays, target engagement, and preliminary SAR benchmarking—only after target identity and purity are verified.
  • Formulation feasibility studies: solvent screening, precipitation thresholds, freeze–thaw robustness, and light/oxidation sensitivity.

• Non-synthetic nature

  • BAY‑784, as listed, is not presented as a synthetic reagent or building block. No reactive functionality or roles in named reactions can be asserted without a disclosed structure. Treat as a finished small molecule unless otherwise indicated by the Spec Sheet.

• Practical tips (general)

  • Aliquot immediately upon receipt to minimize freeze–thaw cycles.
  • Document all handling conditions (time at room temperature, exposure to moisture/light) to correlate with analytical purity trends.
  • If using in bioassays, perform orthogonal identity confirmation (HPLC–MS and 1H NMR) prior to critical experiments.

Reaction Conditions

• Item-specific

  • No reaction role or conditions are provided for BAY‑784; it is not offered here as a reagent or catalyst.

• General guidance (not item-specific)

  • If chemical modification is pursued after obtaining structural details, select conditions that minimize overreaction and preserve sensitive motifs:
    • Use anhydrous, oxygen-free conditions for air/moisture-sensitive functionalities; monitor by LC–MS.
    • Employ mild bases (DIPEA, K2CO3) and room-temperature couplings for late-stage diversification when feasible.
    • For purification, prefer reversed-phase preparative LC for polyheteroaromatics; normal-phase/silica for nonpolar scaffolds. Validate with small test loads first.
  • Expected yields and times are highly scaffold-dependent; consult primary literature once the exact structure is known.

Safety and Handling

• Item-specific hazard information (from Product Data)

  • 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.

• Storage and shipping (from Product Data)

  • Storage: Store at −20 °C.
  • Shipping: Ice chest + ice pads (cold chain).

• General laboratory precautions (not item-specific; consult SDS for authoritative guidance)

  • Handle in a chemical fume hood with appropriate PPE: lab coat, nitrile gloves, and splash-resistant safety glasses.
  • Avoid inhalation of dust/aerosols and skin/eye contact. Prevent ingestion and environmental release.
  • Assume unknown toxicity; minimize exposure by using closed containers and secondary containment during transport within the lab.
  • Incompatibilities are unknown; as a precaution, segregate from strong oxidizers, strong acids/bases, and reducing agents until specific data are available.
  • First aid (overview): In case of skin/eye contact, rinse with water for ≥15 min and seek medical attention. If inhaled, move to fresh air; if ingested, rinse mouth and obtain medical advice. Provide SDS to responders.
  • Spill response: For small spills, absorb with inert material, avoid dust, and collect for disposal as hazardous waste. For large spills, evacuate area and follow institutional emergency procedures.

Always consult the product SDS for definitive hazard classifications and response measures.

Solvent Selection

• Item-specific

  • No solubility or polarity data are provided for BAY‑784 in this listing. Confirm recommended solvents on the CoA/Spec Sheet.

• General method-development strategy (not item-specific)

  • Start with a tiered solubility screen (small scale, 1–5 mg):
    • Polar aprotic: DMSO, DMF, ACN
    • Protic: MeOH, EtOH, IPA, water (if ionizable)
    • Mid/low polarity: EtOAc, DCM, THF, toluene
  • For bioassays, prepare a concentrated DMSO stock (e.g., 10–50 mM) if soluble, then dilute into assay buffer minimizing final DMSO (<0.5–1% v/v, assay-dependent). Conduct immediate precipitation checks.
  • If amphoteric/ionizable (unknown here), co-solvent or pH-adjusted buffers may be required. Perform pH solubility profiling once pKa is known.

• Chromatography considerations (general)

  • For analytical LC: begin with a generic C18 method (water/ACN + 0.1% formic acid or ammonium formate, 5–95% gradient) and adapt based on retention/peak shape.
  • For normal-phase or SFC purification, screen methanol modifiers and base/acid additives only after compatibility review with the compound’s functional groups (unknown here).

• Comparison snapshot (general)

  • DMSO: broad solvency, good for stock solutions; may confound some assays.
  • DMF/ACN: strong eluents; lower viscosity than DMSO; consider toxicity and disposal.
  • Alcohols: useful for moderately polar compounds; may affect stability via transesterification/acetal exchange in sensitive chemotypes.

Storage and Reconstitution

• Item-specific (from Product Data)

  • Storage: Store at −20 °C.
  • Shipped: Ice chest + ice pads to maintain a cold chain.

• Reconstitution (general guidance; not item-specific)

  • Because solubility is not specified, begin with a small-scale test. Typical approach:
    • Allow container to equilibrate to room temperature in a desiccator before opening to prevent moisture condensation.
    • If a solid: add anhydrous DMSO dropwise to achieve a tentative 10–50 mM stock, vortex/sonicate briefly, and visually inspect for clarity.
    • If an oil/semi-solid: tare a vial, transfer by positive displacement, and determine mass gravimetrically before adding solvent.
    • Filter sterilize only if required for your application and compatible with the compound (0.22 μm PTFE for organic stocks).
  • Aliquot into amber vials to minimize light exposure and avoid repeated freeze–thaw cycles. Record preparation date and concentration.

• Stability monitoring (general)

  • Recheck purity by HPLC/LC–MS after initial dissolution and after 1–2 freeze–thaw cycles.
  • Store working stocks at −20 °C; for extended storage, consider −80 °C, inert headspace, and desiccation if the CoA indicates sensitivity.

• Spec note

  • Any specific stabilizers, water content, or degradation pathways: Not specified for this item; refer to CoA/Spec Sheet.

Structure and Identity

Short description: BAY‑784 is supplied as a research-use small molecule. Limited structural identifiers are provided in this catalog record.

• Item-specific (from Product Data)

  • SKU: B954799
  • Product Name: Bay-784 (BAY‑784)
  • CAS: 1631164-24-3
  • InChIKey: 290922 (as provided)
  • 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.

• Literature/general notes (not item-specific)

  • “BAY‑###” nomenclature commonly denotes small-molecule research compounds disclosed by Bayer in various target classes. Without a provided structure, no assumptions should be made about functional groups, heteroatoms, or stereochemistry.

• Structural description (applicability)

  • Because no SMILES/InChI with atomic detail are given, a reliable 2D description (ring systems, functional groups, stereocenters) cannot be produced. Please consult the current CoA, Spec Sheet, or SDS for definitive identifiers prior to method development, quantitation, or registration activities.

Synthetic Utility

• Applicability to synthesis

  • Without a disclosed structure or functional group information, BAY‑784 should be treated as a finished small molecule rather than a synthetic intermediate. No assertions can be made about nucleophilicity/electrophilicity, coupling handles, or protection strategies.

• General remarks (not item-specific)

  • If derivatization is intended (e.g., biotinylation, photoaffinity tagging, linker installation), request structural disclosure and purity specifications, then plan selective transformations that preserve the pharmacophore. Common late-stage tactics include mild amide couplings, SNAr on activated heteroarenes, or click-ready handles—only if present.
  • For analytical method development supporting synthesis or impurity profiling, employ orthogonal assays (HPLC–UV, LC–MS, NMR) and stress testing to map likely degradants prior to scale-up.

Target Specificity

• Item-specific

  • No target, isoform, or binding data are provided for BAY‑784 in this listing.

• Policy reminder

  • Target specificity, selectivity panels, and potency metrics must come from the CoA/Spec Sheet or peer-reviewed literature. Do not infer biological targets from the “BAY‑” prefix alone.