SOS1 Ligand intermediate-2 , CAS No.2380273-24-3

CAS: 2380273-24-3 Cat. No.: S1449665 Fórmula: C₂₈H₄₀N₄O₅S Peso molecular: 544.71

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

VHL Ligand intermediate-2 (compound 18c) is an intermediate for the synthesis of VHL E3 ubiquitin ligase ligand and can be used to synthesize PROTACs.

Specifications

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Nomes e identificadores

Peso molecular

544.71

Application Protocols

Not applicable. No tested biological applications, assay protocols, or recommended dilutions are provided for this small-molecule synthetic intermediate. For synthetic use, develop step-specific procedures based on the actual structure and consult standard organic synthesis references. Always verify stability and solubility before protocol development.

Biological Roles

• Item-specific
  • This product is designated as a synthetic intermediate; no intrinsic biological activity, mechanism, or target engagement is provided in the Product Data. It is for research use only.
• General context (not item-specific; biochemistry background)
  • SOS1 (Son of Sevenless 1) is a guanine nucleotide exchange factor (GEF) that facilitates GDP–GTP exchange on RAS family GTPases, modulating downstream signaling pathways in cell biology. Small-molecule ligands can bind allosteric sites on SOS1 to influence its interaction with RAS in biochemical assays.
  • Synthetic intermediates labeled for “SOS1 ligand” programs typically serve as building blocks leading to molecules used in target validation, binding assays, and SAR studies. The intermediates themselves may have no defined biological role until elaborated into final ligands and purified.
• Practical note
  • If biological testing is intended for any intermediates, confirm identity, purity, salt form, and residual solvent levels, and establish solubility in assay-compatible vehicles (e.g., DMSO) after verifying compound stability. All testing should occur under institutional research policies; no clinical use is implied.

Buffer Applications

Not typically applicable. This product is a small-molecule synthetic intermediate without a defined role as a buffering agent. No pKa or buffer capacity information is provided in the Product Data.

• If dissolution in aqueous assay media is required, select buffers based on the final ligand’s ionization profile (e.g., phosphate, HEPES, MOPS). For this item, buffer choice should be guided by its actual functional groups once disclosed in the CoA.
• Avoid making buffer stocks with unknown stability; perform small-scale solubility/stability screens (pH 3–9) only after structure confirmation.

Green Alternatives

Without a disclosed structure, green chemistry guidance must remain general and reaction-class specific.

• Solvent substitution (general; not item-specific)
  • Prefer bio-derived/safer ethers and esters where compatible: 2‑MeTHF or CPME instead of THF/diethyl ether; EtOAc/MeTHF for extractions instead of DCM/MTBE when feasible.
  • For polar aprotic needs, explore propylene carbonate, dimethyl isosorbide, or Cyrene in place of DMF/NMP/DMAc, assessing solubility and reactivity impacts.
  • Use aqueous or alcoholic media (EtOH/i‑PrOH) for reductions and condensations when compatible with the substrate.
• Reagent choices
  • Swap phosgene surrogates with greener coupling reagents (e.g., CDI for carbamates/ureas; DMTMM or T3P for amidation). Avoid HOBt due to explosivity concerns.
  • Favor micellar catalysis or water-enabled couplings for Suzuki reactions (e.g., TPGS‑750‑M systems) to reduce organic solvent use.
• Energy and workup
  • Employ room-temperature or flow processes when possible; use continuous extraction and minimal solvent volumes. Recover and recycle solvents (distillation) aligned with purity requirements.

Comparison snapshot (general)

• Conventional: DMF, NMP, DCM, THF; high-temperature oil baths; silica-heavy workups.
• Greener alternative: MeTHF/CPME/EtOAc/EtOH; aqueous micellar media; flow chemistry; reduced chromatography via crystallization or aqueous switches.

Apply these substitutions only after confirming compatibility with the actual functional groups of SOS1 Ligand intermediate-2.

Pharmaceutical Uses

• Item-specific
  • No pharmacopeial status, excipient role, or GMP applicability is specified for this item; it is for research use only.
• General context (not item-specific)
  • In drug discovery workflows, synthetic intermediates are used in the preparation of candidate molecules for in vitro/in vivo research. They are not APIs, not drug products, and not approved excipients.
  • If transitioning a scaffold toward development, intermediates should be prepared under appropriate quality systems, with impurity tracking, residual metals/solvents control, and documented synthetic routes. Such controls are outside the scope of this catalog item unless explicitly stated on the CoA.
• Practical considerations
  • For any material destined for preclinical enabling studies, consider upgrading to material produced with enhanced controls (trace metals, genotoxic impurities risk assessments) and secure full analytical packages. For this item, no such claims are made; consult Aladdin Scientific for custom options if required.

Physical Properties

Item-specific properties are not provided in the Product Data. Do not assume values for experimental design; verify against the CoA/SDS for your lot.

• 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.
• Not specified for this item; refer to CoA/Spec Sheet
  • Melting point / boiling point
  • Density
  • Refractive index
  • Solubility (organic/aqueous)
  • LogP/logD, pKa(s)
  • UV/Vis characteristics, HPLC retention behavior
• General considerations (literature/good practice; not item-specific)
  • Many medicinal chemistry intermediates are solids with limited aqueous solubility; initial solubility screens typically include DMSO, DMF, NMP, MeCN, MeOH, and EtOAc. Start with 10–20 mg/mL trials and serial dilute.
  • If the compound contains acid/base functionality, pH-adjusted aqueous buffers (for salts) may improve solubility; ensure stability versus hydrolysis.
  • For analytical control, orthogonal methods such as RP-HPLC (C18), LC–MS, and 1H/13C NMR in DMSO‑d6 or CDCl3 are standard; selection depends on actual functionality.
  • If hygroscopic or polymorphic behavior is suspected, perform Karl Fischer and DSC/TGA characterization on receipt.

Always defer to the product’s CoA and SDS for authoritative physical/chemical data.

Quality and Grades

• Item-specific (from Product Data)
  • Grade/purity: Not specified for this item; refer to CoA/Spec Sheet.
  • Appearance: Not specified for this item; refer to CoA/Spec Sheet.
• How to interpret typical grades (general guidance; not item-specific)
  • Research grade/medchem grade: Suitable for discovery chemistry, SAR, and library synthesis; typically accompanied by LC–MS purity and 1H NMR identity. UV cutoffs or trace metal specs are not implied unless stated.
  • HPLC grade (solvents) or ≥99% purity (solids/liquids): Indicates low UV background/low impurities for analytical or sensitive steps; only applicable if explicitly specified on the CoA.
  • Stabilizers: If a stabilizer is present (e.g., BHT, acid), it will be declared on the CoA/SDS; stabilize-sensitive intermediates may be packed under inert gas or with desiccants.
• Recommended QC on receipt (good practice)
  • Verify identity by LC–MS and 1H NMR against supplied spectra; confirm purity by HPLC with your method. For chiral materials, apply chiral HPLC or optical rotation if relevant (structure-dependent).
  • If moisture sensitivity is suspected, determine water content (Karl Fischer) and set handling limits.

For this specific item, rely on the lot-specific CoA for definitive assay, impurity profile, residual solvents, and any stabilizer declaration. Do not assign metal limits, water ppm, or UV cutoff without the CoA.

Reaction and Applications

• Item-specific (from Product Data)
  • No specific synthetic role or functional groups are disclosed for this intermediate; refer to CoA/Spec Sheet.
• General applications for SOS1 ligand synthesis (literature/general guidance; not item-specific)
  • Assembly of SOS1-targeting small molecules often involves: amide/urea/thiourea formation, sulfonamide installation, heteroaryl cross-couplings (Suzuki–Miyaura, Buchwald–Hartwig, Negishi), and nucleophilic substitutions on activated heterocycles.
  • Linker diversification and exit vector exploration are commonly accomplished via amidation (EDC·HCl/HOBt, HATU, COMU), carbamate formation (phosgene surrogates like CDI, triphosgene), and SNAr on electron-poor rings.
  • Late-stage functionalization: C–H activation, Minisci-type alkylations, or photoredox-mediated substitutions can expedite SAR once core binding elements are fixed.
  • Protection strategies: Boc/CBz/Fmoc for amines; TBDMS/TBDPS for alcohols; benzyl/PMB for phenols. Choose removable groups orthogonal to coupling chemistry and hydrogenolysis constraints.
• Practical medchem tips (not item-specific)
  • Maintain anhydrous conditions for moisture-sensitive couplings; rigorously dry solvents and glassware. For Pd-catalyzed steps, degas and use appropriate ligand/base systems (e.g., XPhos/SPhos; K3PO4/Cs2CO3).
  • Track reaction progress by LC–MS; quench mini-aliquots into MeCN/H2O with 0.1% formic acid for rapid readouts.
  • For scale-up to grams, address residual Pd removal (scavenger resins, activated carbon) and confirm impurity fate by mass balance.

Adapt these tactics to the actual functional groups once the structure from the CoA is reviewed.

Reaction Conditions

• Item-specific
  • No reaction condition guidance is specified for this item; consult the CoA/Spec Sheet for any stability notes.
• General conditions frequently used in medchem steps relevant to SOS1 ligand assembly (literature; not item-specific)
  • Amide couplings: HATU or T3P (1.1–1.5 eq) with DIPEA (2–3 eq) in DMF/MeCN at 0–25°C for 1–4 h; work up by aqueous quench and extraction. Typical crude conversions 70–95%.
  • Suzuki–Miyaura: 1–3 mol% Pd catalyst (e.g., Pd(dppf)Cl2 or Pd2(dba)3 + SPhos), base K3PO4 or Cs2CO3, solvent 1,4-dioxane/H2O or MeTHF/H2O, 60–100°C, 1–16 h. Isolate by extraction and silica or crystallization.
  • Buchwald–Hartwig amination: 1–3 mol% Pd with XPhos/BrettPhos, NaOtBu or Cs2CO3, toluene/dioxane, 80–110°C.
  • Reductive amination: Carbonyl + amine with NaBH(OAc)3 in DCE/MeOH at rt–40°C; or H2/Pd‑C (1–10 wt%) in EtOH/EtOAc at 1–3 bar.
  • Carbamate/urea formation: CDI in THF/MeCN at 0–25°C; or diphosgene/triphosgene under strictly controlled conditions with appropriate PPE and ventilation.
• Analytical/controls
  • Monitor by LC–MS and qNMR where possible; confirm absence of residual Pd/ligands using ICP‑MS or colorimetric tests if relevant.

Adjust temperatures, stoichiometry, and solvent choice to the actual functional group tolerance of SOS1 Ligand intermediate-2 once its structure is known.

Safety and Handling

Safety data are not specified in the Product Data for this item. Treat as a laboratory research chemical with unknown hazards until the SDS is reviewed.

• Item-specific (from Product Data)
  • GHS classification, signal word, pictograms, H-statements: Not specified for this item; refer to SDS.
  • Storage: Store at −20°C; ship cold (ice chest + ice pads).
• General laboratory precautions (not item-specific; follow your institutional EHS guidance)
  • PPE: lab coat, safety glasses or goggles, and appropriate chemically resistant gloves (e.g., nitrile). Use in a fume hood to avoid inhalation of vapors/particulates.
  • Avoid contact with skin/eyes; prevent inhalation of dust or aerosols. Do not ingest. Wash hands thoroughly after handling.
  • Incompatibilities: Unknown for this item; separate from strong oxidizers/reductants, strong acids/bases, and moisture until compatibility is known.
  • First aid (overview): In case of contact, rinse affected area with water for 15 minutes; remove contaminated clothing. If inhaled, move to fresh air. Seek medical attention for any persistent symptoms. Provide SDS to responders.
  • Spill/accidental release: Avoid dust formation; absorb liquids with inert material or carefully sweep solids. Dispose according to local regulations.
• Special risks (general)
  • Some organic intermediates can be moisture-sensitive, light-sensitive, or prone to slow decomposition at ambient temperature; the provided −20°C storage mitigates these risks. Assess peroxide risk only if ether-rich structures are confirmed by CoA.

Always consult the SDS for authoritative hazard classification and response measures.

Solvent Selection

• Item-specific (from Product Data)
  • No solvent preferences or solubility data are specified for this item; refer to CoA/Spec Sheet.
• General solvent strategy for unknown/undisclosed structures (literature-based; not item-specific)
  • Initial dissolution screen: DMSO, DMF, NMP, MeCN, MeOH, EtOH, acetone, EtOAc, THF, CPME, toluene, and water (with pH adjustment where appropriate). Start at 10–20 mg/mL.
  • Polarity/miscibility considerations: Use mixed solvents to balance polarity and volatility (e.g., MeCN/MeOH, DCM/MeOH, THF/water with co-solvent). For aqueous workups, choose immiscible extraction solvents (EtOAc, MTBE, DCM) suited to the compound’s logP/logD.
  • Reaction media for medchem transformations: Amide couplings (DMF, NMP, MeCN), cross-couplings (dioxane, toluene, MeTHF), heterocycle formations (EtOH, n-BuOH, DMAc), reductions (MeOH/EtOH/THF).
  • Analytical solvents: MeOH, MeCN, water with 0.1% formic acid or ammonium acetate for LC–MS; DMSO‑d6, CDCl3, or MeOD‑d4 for NMR, depending on functional groups.
• Practical tips
  • If the material oils out, seed crystallization from a less polar solvent or form a salt (for ionizable compounds) to obtain a manageable solid.
  • Screen solubility at low temperature if the compound is thermally labile; pre-warm only if stability is demonstrated.

Select solvents based on actual structure/functionality as disclosed on the CoA and confirmed in your lab.

Storage and Reconstitution

• Item-specific (from Product Data)
  • Storage: Store at −20°C.
  • Shipping: Ice chest + ice pads.
• Handling guidance (general; adapt to structure once known)
  • Upon receipt: Allow the sealed container to equilibrate to room temperature before opening to prevent moisture condensation. If provided in a cold pack, minimize time at ambient conditions.
  • Atmosphere: If the intermediate is moisture- or air-sensitive (unknown here), consider handling under inert gas (N2/Ar) and store with desiccant. Record any observed hygroscopicity or discoloration.
  • Aliquoting: For small-scale medchem use, prepare single-use aliquots to avoid repeated freeze–thaw or moisture ingress. Label aliquots with preparation date and mass.
  • Reconstitution: Solubility is not specified for this item; refer to CoA/Spec Sheet. As a starting point for stock solutions, trial dissolution in dry DMSO, DMF, MeCN, MeOH, or EtOAc at 10–50 mg/mL, then adjust based on stability and assay needs. Filter (0.2 µm PTFE) if particulate persists.
  • Stability: Without explicit data, avoid prolonged exposure to light and elevated temperatures. Return promptly to −20°C after use.
• Documentation
  • Retain the lot-specific CoA and SDS. Note any deviations (appearance changes, unexpected insolubility) in your ELN and contact Aladdin Scientific if needed.

For definitive storage life and reconstitution solvents, consult the lot CoA/Spec Sheet for SOS1 Ligand intermediate-2.

Structure and Identity

Overview of catalog identity for a synthetic building block supporting SOS1 ligand programs.

• Item-specific (from Product Data)
  • SKU: S1449665
  • Product name: SOS1 Ligand intermediate-2
  • CAS: 2380273-24-3
  • Category: Small molecules and compound libraries (小分子和化合物库)
  • Storage: Store at −20°C
  • Shipping: Ice chest + ice pads
  • Research use: For research use only
• 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.
  • SMILES: Not specified for this item; refer to CoA/Spec Sheet.
  • InChIKey: Not specified for this item; refer to CoA/Spec Sheet.
  • Stereochemistry/functional groups/ring systems: Not specified for this item; refer to CoA/Spec Sheet.
• General notes (chemistry context)
  • “SOS1 Ligand intermediate-2” denotes a synthetic intermediate intended for assembling or elaborating small-molecule ligands that engage the SOS1 protein (a guanine nucleotide exchange factor implicated in RAS signaling). Without a disclosed structure, functional group and scaffold details cannot be inferred and should be confirmed from the item’s CoA/SDS and internal project records.
  • For documentation traceability, cite the CAS and SKU together in ELNs to ensure unambiguous material tracking.

Synthetic Utility

• Item-specific
  • The specific functional groups and reactivity of SOS1 Ligand intermediate-2 are not disclosed; consult the CoA/Spec Sheet for structural information before planning transformations.
• General synthetic value in SOS1 ligand campaigns (literature/general; not item-specific)
  • Common transformations used to elaborate intermediates into SOS1 ligands include:
    • Cross-coupling to append heteroaryl motifs (Suzuki–Miyaura with boronates; Buchwald–Hartwig for aryl amination; Chan–Lam for C–N/C–O on arylboron species).
    • Carbonyl chemistry to install amide/urea/thiourea linkers (HATU/EDC/COMU; CDI or triphosgene for carbamates/ureas; isocyanate addition for ureas/thioureas).
    • SNAr on electron-deficient heteroarenes to introduce amines, alcohols, or thiols.
    • Heterocycle construction (e.g., imidazole, triazine, pyrimidine derivatization) when the intermediate bears appropriate precursors.
  • Late-stage diversification via sulfonylation, acylation, and reductive amination provides rapid SAR around binding hot spots.
• Practical tips
  • Map orthogonal protecting groups for multistep sequences; plan hydrogenation-sensitive motifs against Pd-catalyzed steps.
  • Verify chemoselectivity with microscale scouting reactions; use LC–MS to identify off-pathway reactivity.

Tailor these strategies to the confirmed structure of this intermediate as provided on the CoA.

Target Specificity

Not applicable for this product type. Target specificity data (e.g., antigen/epitope, clone, isotype, species reactivity) are relevant to biological affinity reagents such as antibodies or probes. SOS1 Ligand intermediate-2 is a small-molecule synthetic intermediate, and no target-binding data are provided in the Product Data.

Perguntas frequentes

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 2380273-24-3, the molecular formula is C28H40N4O5S, and the molecular weight is 544.71 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.