CH5468924-d , CAS No.C1440955

CAS: C1440955 Cat. No.: C1440955 Formula: C₂₈H₂₈D₄N₄O₂ Molecular Weight: 460.60

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

CH5468924-d 4 (Alectinib Metabolite M-4-d 4 ) is the deuterium labeled CH5468924.

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: 460.60

Application Protocols

Item-specific data

• Tested applications, recommended dilutions, and positive controls: Not specified for this item; refer to CoA/Spec Sheet.

General small-molecule handling protocols (not item-specific)

• Stock preparation: Dissolve in DMSO to 10–50 mM where solubility allows. Vortex/sonicate as needed. Filter (0.22 µm PTFE/RC) if particulate persists and solvent compatibility is confirmed.
• Aliquoting: Dispense single-use aliquots (10–100 µL) in low-bind tubes. Store at −20°C or below, protected from light. Record lot, date, and concentration on each aliquot.
• Working solutions: Dilute into assay buffer/media immediately before use to achieve the desired final concentration and maintain constant vehicle across controls.
• Stability checks: After first thaw, verify purity by LC–MS/HPLC if the compound will be used over multiple weeks.

Note

• For any specific bioassay or synthetic protocol, consult the CoA/SDS and internal SOPs; they supersede general guidance.

Biological Roles

Item-specific data (from Product Data)

• No target, pathway, or biological role information is provided.

General considerations (not item-specific; no therapeutic claims)

• Many coded life-science reagents are intended as pathway probes or screening hits/leads. Until the exact structure and target are known, treat this item as a generic research chemical tool candidate.
• If used in cellular studies, document:
  • Assay format, cell line, and passage number.
  • Compound stock concentration, solvent, and final vehicle percentage.
  • Exposure time and temperature; adsorption to plastics may alter effective dosing.
• Run orthogonal assays to exclude assay interference (fluorescence, redox, metal chelation, colloidal aggregation). Include positive controls with known MoA and concentration–response curves to establish assay sensitivity.

Mechanistic profiling suggestions (once identity is available)

• Target deconvolution: thermal shift (CETSA/DSF), chemoproteomics (if a handle exists), CRISPR knockouts/knockdowns, or genetic epistasis.
• ADME pre-screening: assess solubility, permeability (PAMPA/MDCK), microsomal stability, and plasma protein binding to inform biological exposure in vitro.

Statement of use

• For research use only. Not for human or veterinary use.

Buffer Applications

Item-specific applicability

• This listing does not describe a buffer reagent or pH control system, and no acid/base properties are provided.

Guidance (general)

• If this compound must be formulated into aqueous media for biological assays, prepare stock solutions in DMSO or water (as solubility permits), then dilute into a pre-defined assay buffer (e.g., PBS, HBSS, or HEPES-buffered media) keeping final vehicle ≤0.1–1% v/v to avoid solvent effects.
• Avoid adjusting buffer pH with the test compound unless its pKa and buffering capacity are known; instead, titrate the buffer independently and verify pH after dosing.

Conclusion

• Dedicated buffer applications are not typically applicable here; focus on proper vehicle control and pH stability in your assay buffers.

Green Alternatives

Item-specific data

• No solvent or process context is provided for this item.

General guidance (not item-specific)

• If using this compound in synthesis or sample preparation, consider greener solvent choices and process intensification:

Comparison of common options (general)

• DMSO vs DMF/NMP: DMSO is less hazardous and often adequate for stock solutions; avoid DMF/NMP where possible due to reproductive toxicity concerns.
• 2-MeTHF/CPME vs THF/Et2O: improved stability to peroxides and preferable environmental metrics; suitable for many extractions and reactions.
• Ethyl acetate and IPA: broadly useful, lower toxicity alternatives to chlorinated solvents in workups and chromatography.

Operational improvements

• Minimize DMSO carryover in biological assays by preparing higher-concentration stocks to reduce final DMSO percentage.
• Where purification is required, use normal-phase alternatives (EtOAc/hexane or heptane) and consider supercritical CO2 for scalable separations.
• Replace silica flash with catch-and-release or crystallization to reduce solvent volumes when feasible.

Waste and energy

• Consolidate solvent streams for recycling. Store and ship at the lowest practical cold-chain intensity consistent with stability (this item currently specifies −20°C).

Pharmaceutical Uses

Item-specific data

• No pharmacopeial status, excipient role, or formulation guidance is provided for this product.

General context (not item-specific; no therapeutic claims)

• Research-use small molecules can be employed in pre-formulation or enabling studies (e.g., solubility screening, salt/co-crystal scouting) to understand developability, but such efforts require a defined structure and purity profile.
• If solid form information becomes available, consider polymorph screening (PXRD/DSC/TGA) and hygroscopicity tests, as solid state can strongly influence dissolution and stability.

Regulatory note

• For research use only. Not for use in humans, clinical diagnostics, or as an API/excipient without appropriate qualification and regulatory review.

Physical Properties

Item-specific data (from Product Data)

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

Typical physicochemical parameters (literature/general guidance; not item-specific)

• Without an exact structure, properties such as melting/boiling point, density, refractive index, logP, pKa, and aqueous/organic solubility cannot be assigned. Request these from the CoA or measure experimentally.

Recommended characterization workflow (general)

• Differential scanning calorimetry (DSC) or capillary MP to determine solid state transitions (if solid). Karl Fischer titration for water content where moisture sensitivity is suspected.
• Partitioning/solubility: begin with small-scale solubility screens in DMSO, DMF, MeOH, EtOH, ACN, 2-propanol, 2-MeTHF, and aqueous buffers (if relevant). Document pH-dependent solubility if ionizable.
• LogP/logD (at pH 7.4) can be estimated via shake-flask or chromatographic methods once structure is known; avoid relying solely on in silico estimates for final decisions.

Data availability statement

• Specific numerical physical property values are not provided in this listing. For lot-specific values and analytical results, refer to the product’s CoA/Spec Sheet.

Quality & Grades

Item-specific data (from Product Data)

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

Interpreting grades (general guidance)

• Research-use chemical tools frequently come in one of several informal designations:
  • Screening grade: adequate purity (often >90% by HPLC) for initial biological assays; may have higher residual solvents.
  • Analytical/reagent grade: suitable for most synthetic uses; impurity profile may not be fully defined for bioassays.
  • HPLC/LC–MS grade solvents or standards: controlled UV background and low non-volatile residues.
• When using small molecules for SAR or pharmacology research, prioritize materials with:
  • Lot-specific purity by HPLC/UPLC (area %) with chromatogram.
  • Structural confirmation (1H NMR, MS) and, where relevant, chiral purity/enantiomeric ratio.
  • Residual solvent and water content disclosure (KF); if unstated: Not specified for this item; refer to CoA/Spec Sheet.

Stabilizers/inhibitors

• Not specified for this item; refer to CoA/Spec Sheet. If a stabilizer is present, note potential assay interference and remove by preparative HPLC or recrystallization if necessary.

Best practices

• Request the latest CoA before critical experiments. For longitudinal studies, secure a single lot and retain reserve stock for reproducibility.

Reaction & Applications

Item-specific data (from Product Data)

• Manufacturer applications: Not specified in the listing beyond placement under Life Sciences.

General application contexts for coded life-science small molecules (not item-specific)

• Chemical biology/tool compound use: probe candidate in target validation, phenotypic screening, or pathway interrogation. Ensure appropriate controls (vehicle, inactive analogs) and verify identity/purity before biological interpretation.
• Analytical reference: possible use as an internal/external standard or retention time marker in LC–MS/MS workflows—validate response factors and stability.
• Synthetic intermediate: if structure becomes available, assess functional handles for diversification (amide coupling, cross-coupling, nucleophilic substitutions) to build SAR.

Practical considerations

• Stability assessment: conduct accelerated stability (e.g., 40°C/ambient light, 1–2 weeks) with periodic LC–MS to identify degradants and define handling limits.
• Adsorption/carryover: some hydrophobic compounds adsorb to plastics; prefer low-bind polypropylene or glass vials and verify recovery.
• Assay interference: screen for aggregation (e.g., detergent-supplemented counterscreens), redox cycling, fluorescence interference, or metal chelation artifacts.

Documentation

• Without explicit manufacturer application notes, design pilot studies to bracket concentration ranges, exposure times, and matrix effects, and record all lot numbers and analytical verifications.

Reaction Conditions

Item-specific data

• No reaction conditions are provided for this item.

General guidance (not item-specific)

• If CH5468924-d is to be used as a substrate or intermediate, select conditions appropriate to its functional groups once known. Typical condition envelopes:
  • Amidation: EDCI/HOBt or HATU/DIPEA in DMF/DMF-alternatives (NB: consider greener options like T3P in EtOAc).
  • Cross-coupling: Pd(0)/(II) catalysts (e.g., XPhos/Pd2(dba)3) in 2-MeTHF or toluene/water with K3PO4, 40–100°C.
  • Reductive amination: NaBH3CN or BH3·THF/AcOH; newer options include catalytic hydrogenation (Pd/C) or silane-based reductants.
• Always run small pilots (0.05–0.2 mmol) to map solubility, reactivity, and stability; monitor by LC–MS. Protect from moisture/oxygen if sensitive.

Yields and times

• Expected yields and reaction times are substrate-dependent; consult the literature once the specific functional groups are known.

Safety & Handling

Item-specific data (from Product Data)

• Storage conditions: Store at −20°C.
• Shipping: Ice chest + ice pads (cold pack).
• GHS signal word / classification / pictograms / H-statements: Not specified for this item; refer to SDS.

General laboratory safety (not item-specific; always defer to SDS)

• Handle in a fume hood with appropriate PPE: lab coat, safety glasses, and suitable chemical-resistant gloves (e.g., nitrile). Avoid inhalation of dust/vapors and contact with skin/eyes.
• Do not pipette by mouth; prevent cross-contamination by using dedicated tools and clearly labeled secondary containment, especially for bioactive screening compounds.
• Avoid sources of heat/light if compound stability is unknown. Minimize freeze–thaw cycles by aliquoting upon receipt.

Incompatibilities and precautions (general)

• Unknown reactivity profile: segregate from strong oxidizers/reductants, acids/bases, and water-reactive materials until compatibility is confirmed.
• If the compound is an organic small molecule (typical for life-science tools), assume potential for acute toxicity and environmental hazard—manage waste accordingly.

First-aid overview (general)

• Skin/eye contact: Rinse with water for at least 15 minutes; remove contaminated clothing. Inhalation: move to fresh air. Ingestion: rinse mouth; seek medical attention. Always consult the SDS for authoritative guidance.

Documentation

• Obtain and review the product SDS and CoA before use; they supersede any general guidance provided here.

Solvent Selection

Item-specific data (from Product Data)

• No solubility or polarity information is provided.

General solvent strategy for unknown small molecules (not item-specific)

• Primary diluent for screening: DMSO (anhydrous) due to broad solubilizing power and assay compatibility at low final percentages (typically ≤0.1–1% v/v in biological assays).
• Secondary solvents/co-solvents: DMF, NMP, ethanol, methanol, acetonitrile, or 2-propanol, chosen based on downstream compatibility and volatility.
• Non-aqueous work: 2-MeTHF, EtOAc, MTBE, CPME as greener ethers/esters; toluene or chlorinated solvents only if necessary.

Practical tips

• Perform a micro-solubility screen (e.g., 1–10 mg in 0.5–1 mL) under inert atmosphere if air/moisture sensitivity is suspected. Sonication and gentle heating (≤40°C) can aid dissolution; document precipitation upon aqueous dilution.
• For bioassays, prepare a 10–50 mM DMSO stock, filter through 0.22 µm PTFE/RC if compatible, and store as frozen aliquots to avoid freeze–thaw.

Decision points

• If UV-based analytics are planned, avoid strongly absorbing solvents in relevant ranges; verify solvent blank baselines.
• Where ionizable functional groups are present (once structure known), leverage pH adjustment or salt formation to enhance aqueous solubility.

Storage & Reconstitution

Item-specific data (from Product Data)

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

General guidance (not item-specific)

• Protect from light and moisture until structural/stability data are available. Store in airtight containers (amber glass vials recommended) with desiccant if hygroscopicity is suspected.
• Upon receipt, allow to equilibrate to room temperature in sealed packaging to avoid condensation. Inspect for signs of thawing, moisture uptake, or precipitation.
• Reconstitution: If no solvent is specified, begin with anhydrous DMSO for small-molecule stocks (e.g., 10–50 mM). For aqueous work, assess solubility and stability before preparing buffered solutions; adjust pH only with understood acid/base chemistry.
• Aliquoting: Prepare single-use aliquots to minimize freeze–thaw. Typical storage: −20°C for months; −80°C for long-term archival, contingent on compound stability.
• Do not store working dilutions for extended periods unless stability is verified by LC–MS/HPLC.

Disclaimer

• Specific stability limits, solubility, and reconstitution solvents are not provided in this listing. Refer to the lot-specific CoA and SDS for authoritative instructions.

Structure & Identity

Item-specific data (from Product Data)

• Product name: CH5468924-d (SKU: C1440955)
• CAS: C1440955 (as provided)
• 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.
• Synonyms/brand codes: Not specified for this item; refer to CoA/Spec Sheet.

Structural features (general guidance)

• No structure or functional groups are provided in the current listing. If you are planning analytical qualification, request the structural file (SDF/MOL) or a verified SMILES and InChI from the CoA/Spec Sheet for unambiguous identity and database cross-referencing.
• For inventory systems and ELN registration, record the vendor code (CH5468924-d) and SKU (C1440955) until a definitive chemical identity is confirmed.

Practical notes for identity confirmation (general)

• Acquire vendor CoA and, if available, NMR/HRMS chromatograms. Confirm lot-specific identity by orthogonal techniques such as 1H/13C NMR, HRMS (ESI/APCI), and LC–MS purity profiling.
• If the compound is intended for biological screening, consider retaining a reference aliquot for later re-characterization (stability trending, degradation profiling).

Synthetic Utility

Item-specific data

• No structural information is provided; specific synthetic transformations cannot be detailed.

General strategy (not item-specific)

• Once the structure is known, map functional handles (e.g., aryl halides, boronates, amines, carboxylic acids, aldehydes) to appropriate transformations:
  • Cross-couplings: Suzuki–Miyaura, Buchwald–Hartwig, Sonogashira, Negishi for aryl/vinyl elaboration.
  • Carbonyl chemistry: amide couplings, reductive aminations, acylations, Ugi/Passerini for diversification.
  • Heterocycle modifications: N-oxidation, N-alkylation/acylation, late-stage C–H functionalization (Minisci, photoredox).
• Protecting-group strategy should be minimized; consider chemoselective couplings and orthogonal activation to streamline SAR libraries.

Analytical support

• Establish robust LC–MS and NMR methods early; retain samples for stability indicating methods to track impurities/degradants.

Target Specificity

Item-specific data

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

Applicability

• This product is not described as an antibody or affinity reagent. Target specificity information is therefore not applicable unless the supplier designates a biochemical target for this small molecule code.