C12-4 , CAS No.2639634-71-0

CAS: 2639634-71-0 Cat. No.: C1439952 Formule: C₇₄H₁₅₃N₅O₇ Poids moléculaire: 1225.04

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

C12-4 is an ionizable lipid for lipid nanoparticles (LNPs) formulation.

Specifications

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Noms et identifiants

• Poids moléculaire: 1225.04

Application Protocols

Item-specific (Product Data)

• No tested applications or recommended dilutions are provided for this item.

General HTS/assay handling guidance (non-item-specific)

• Stock preparation: Dissolve in anhydrous DMSO to 10–50 mM. Vortex and, if needed, sonicate briefly. Filter through 0.2 µm PTFE if particulates persist. Record exact concentration by weight and vial fill volume.
• Plating: Aliquot into low-dead-volume, barcoded tubes or 384/1536-well source plates. Seal with heat seals or cap mats; minimize freeze–thaw cycles by preparing single-use aliquots.
• Assay addition: Aim for final 0.1–1% DMSO v/v depending on assay tolerance. Include solvent-only controls and, where possible, a positive control compound.
• Aggregation controls: Include 0.01% non-ionic detergent when compatible; perform concentration-response curves with and without detergent.
• Data integrity: Validate hits by re-ordering or re-purifying the compound and re-testing across orthogonal assay formats.

Biological Roles

Item-specific (Product Data)

• No biological targets, pathways, or mechanisms are specified for this item.

General perspective for compound-library members

• Role in research: Compounds like C12-4 are typically used as research tools or candidates within discovery campaigns to probe biological pathways, modulate protein function, or validate phenotypic hypotheses. Any implied biological role is entirely project-specific and not established for this item.
• Target identification approaches: Should activity be observed, deconvolution can proceed via chemoproteomics, thermal shift profiling (CETSA/TPP), affinity selection–MS, or genetic perturbation correlation (CRISPR/siRNA).
• Liability screening: Evaluate potential assay interferences (fluorescence, redox activity, metal chelation) and PAINS/aggregator flags once the structure is available.
• ADME flags (general): Early in vitro assessments (solubility, permeability, microsomal stability, plasma protein binding) inform whether a compound is viable for advanced tool development; none of these data are specified for this item and should not be inferred.
• Important note: No medical or clinical claims are made for this product. It is provided strictly for research use only.

Buffer Applications

Not typically applicable.

• C12-4 is supplied as a small-molecule library member rather than a buffering reagent. No pKa or buffering capacity data are provided for this item.
• Practical note: For biological assays, prepare concentrated DMSO or ethanol stocks and dilute into assay buffers (e.g., PBS, HEPES, Tris) while maintaining final organic content within assay-validated limits (commonly ≤0.5–1% v/v). Optimize buffer composition based on the target biology rather than properties of this compound.

Green Alternatives

Item-specific (Product Data)

• No specific solvent or process is defined for this item.

General greener-practice guidance for handling screening compounds

• Stock preparation:
  • Prefer ethanol or isopropanol over DMF/NMP when solubility allows; these are less hazardous and more environmentally benign. Validate assay tolerance to the chosen co-solvent.
  • Use minimal DMSO volumes and high-concentration stocks (e.g., 50 mM) to reduce total solvent per assay well.
• Assay execution:
  • Adopt microplate formats to minimize solvent use; consolidate replicates and reduce dead volumes with low-retention tips.
  • Implement aqueous-friendly formulations (buffer-first addition, incremental DMSO) to avoid excessive organic content.
• Workup and waste:
  • Segregate halogenated and non-halogenated wastes; avoid chlorinated solvents unless necessary for solubility.
  • Rinse vials with small aliquots rather than large rinses; consider solvent recycling systems where available.
• Logistics:
  • Ship and store in concentrated solutions to reduce packaging and cold-chain load, provided stability supports solution storage (confirm on CoA). otherwise keep as solid at -20°C as specified.
• Trade-offs:
  • While DMSO has a favorable safety/green profile relative to many aprotic solvents, volatility and hygroscopicity can impact long-term stability; ethanol may offer greener disposal but can limit solubility for highly polar scaffolds.

Pharmaceutical Uses

Not applicable for this catalog entry.

• No pharmacopeial status, excipient role, or formulation use is specified. C12-4 is offered for research use only and is not intended for human or veterinary use.
• If developing as a research probe, formulation considerations (salt selection, co-solvents, cyclodextrins, lipid carriers) are case-dependent and require structural and stability data; none are provided for this item.

Physical Properties

Item-specific (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 point: Not specified for this item; refer to CoA/Spec Sheet.
• Boiling point: Not specified for this item; refer to CoA/Spec Sheet.
• Density: Not specified for this item; refer to CoA/Spec Sheet.
• Refractive index: Not specified for this item; refer to CoA/Spec Sheet.
• Solubility: Not specified for this item; refer to CoA/Spec Sheet.
• LogP, pKa: Not specified for this item; refer to CoA/Spec Sheet.

General guidance (literature/typical for library compounds)

• Many screening compounds are provided as solids suitable for dissolution in dry DMSO to 10–50 mM. If aqueous work is needed, use co-solvents (DMSO→buffer titration) and gentle warming/sonication.
• When properties are unknown, perform a small solubility scout: DMSO, DMF, MeOH, EtOH, acetonitrile, PBS (pH 7.4) with 0.5–2% DMSO, recording visual clarity and LC area.
• If hygroscopic, weigh quickly in a dry box or under nitrogen. If volatile, handle in crimped vials or with septa to prevent loss.
• For photolabile species (unknown here), keep protected from light and minimize UV exposure; check color changes as a qualitative indicator of instability.
• Always defer to the specific CoA/Spec Sheet for definitive property values of this item.

Quality and Grades

Item-specific (Product Data)

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

Interpreting quality for library compounds (general guidance)

• Purity conventions: Screening compounds are commonly supplied at ≥95% LC purity by UV/ELSD, with identity confirmed by MS and, where needed, NMR. If chirality is relevant, enantiomeric excess and/or absolute configuration should be reported on the CoA.
• Analytical package: Expect LC or UPLC chromatograms, an accurate mass match (|Δ| ≤ 5 ppm for HRMS or correct nominal m/z for LC–MS), and, for solids, 1H NMR supporting structure; additional 13C NMR or 2D spectra may be included for complex scaffolds.
• Residual solvents and water: Karl Fischer moisture and residual solvent profiles are often reported for compounds intended for biological screening. Values for this specific item are not specified; consult the CoA.
• Stabilizers/additives: If present, these will be disclosed on the Spec Sheet. For screening, neat material without stabilizers is standard; verify before cell-based work.
• Fit-for-purpose: If planning GLP-adjacent studies or scale-up, request lot-specific extended QC (metal content, salt form confirmation, counter-ion assay) to ensure reproducibility.

Reaction and Applications

Item-specific (Product Data)

• No reaction roles or application notes are specified for this item.

Contextual use (general for library compounds)

• Screening applications: Compounds with catalog designations like C12-4 are typically utilized in primary and secondary assays (biochemical, biophysical, phenotypic) to discover or validate structure–activity relationships (SAR). They may serve as probe candidates after orthogonal assay confirmation.
• Assay modalities: Commonly deployed in enzyme inhibition/activation assays, binding assays (SPR, MST, DSF), cell viability or reporter assays, and chemoproteomics pull-downs, depending on project goals.
• Orthogonal confirmation: Hits should be re-sourced or re-purified and confirmed by LC–MS/NMR. Counter-screen against assay interferences (e.g., redox cycling, aggregation, fluorescence quenching). Employ detergent (0.01% Triton X-100 or Tween-20) and variable protein concentrations to detect aggregators.
• Chemical biology: If reactive functionality is present (unknown here), derivatization with tags (alkyne/azide/biotin) can enable pull-down or imaging after click chemistry, but only after structure disclosure.
• Not a general reagent: In absence of structural information, treat C12-4 as a finished screening compound rather than a building block for synthetic transformations, unless the CoA indicates protected handles.

Reaction Conditions

Not directly applicable.

• Without a disclosed structure or functional groups, recommended reaction conditions for using C12-4 as a reagent cannot be specified.

General guidance if derivatization is planned (literature/non-item-specific)

• Cross-coupling: Typical Pd-catalyzed Suzuki–Miyaura conditions use 1–3 mol% Pd(PPh3)4 or Pd-PEPPSI-type catalysts, bases such as K2CO3 or K3PO4, and solvents like 2-MeTHF, dioxane/water, or toluene/water at 50–90°C for 2–16 h.
• Amide couplings: HATU or EDCI with HOAt/HOBt alternatives (observe safety) in DMF/MeCN or greener options (EtOAc, 2-MeTHF) at 0–25°C; monitor by UPLC.
• Reductive amination: NaBH3CN or HB(OAc)3 in MeOH/PhMe with molecular sieves at room temperature to 50°C.
• Always adapt to the actual structure and consult the CoA/SDS; none of these conditions are specific to C12-4.

Safety and Handling

Item-specific (Product Data)

• GHS Classification: Not specified for this item; refer to SDS.
• Signal word: Not specified for this item; refer to SDS.
• Hazard statements (H-Statements): Not specified for this item; refer to SDS.
• Pictograms: Not specified for this item; refer to SDS.
• Research use: For research use only.
• Storage: Store at -20°C. Shipped in an ice chest with ice pads.

General laboratory safety guidance (not product-specific)

• PPE: lab coat, safety glasses, and appropriate chemical-resistant gloves. Use a certified fume hood for weighing/dissolution until volatility and dusting propensity are known.
• Incompatibilities: Until functional groups are known, avoid strong oxidizers/reducers, strong acids/bases, and reactive metals. Segregate from peroxidizers and cyanides.
• First aid (overview; consult SDS): Inhalation—move to fresh air; Skin/Eyes—rinse with water for at least 15 minutes; Ingestion—rinse mouth, seek medical attention. Provide SDS to responders.
• Spill response: Contain solids with inert absorbent; avoid dust generation. For solutions, ventilate area and absorb with suitable material. Dispose via approved hazardous waste streams.
• Special risks: Unknown for this item; until clarified, assume potential for skin/eye irritation and environmental hazard. Avoid aerosolization and uncontrolled heating.
• Documentation: Obtain and review the SDS and CoA prior to first use to confirm hazards, stability, and any special handling (e.g., light sensitivity, moisture sensitivity).

Solvent Selection

Item-specific (Product Data)

• No solvent preferences or solubility data are specified for this item; refer to CoA/Spec Sheet.

General selection strategy for unknown small molecules

• Primary stock solvent: Anhydrous DMSO is the default for HTS/SAR due to broad solubilizing power and assay compatibility at ≤0.5–1% v/v in most biochemical assays.
• Secondary options: DMF, NMP, methanol, ethanol, and acetonitrile. For water introduction, titrate DMSO stock into buffered aqueous media (e.g., PBS, HEPES) with gentle mixing; add non-ionic surfactant (e.g., 0.01–0.05% Tween-20) only if assay permits.
• Solvent polarity context (general):
  • DMSO (highly polar, protophilic; ε ~47, literature) dissolves many heteroaromatic and polar compounds.
  • MeOH/EtOH facilitate hydrogen bonding but can disrupt some protein assays; verify tolerance.
  • ACN offers moderate polarity with low viscosity; useful for LC sample prep.
• Practical tips:
  • Perform a mini-solubility screen at room temperature and 37°C; document concentrations achieving clear solutions (e.g., 1, 5, 10, 50 mM in DMSO).
  • Filter through 0.2 µm PTFE/nylon if particulate persists; avoid cellulose esters with strong solvents.
  • Avoid plasticizers: for long DMSO storage, use glass vials with PTFE-lined caps.
• For crystallography or NMR, match deuterated analogs (DMSO-d6, CD3OD, CD3CN) as appropriate.

Storage and Reconstitution

Item-specific (Product Data)

• Storage: Store at -20°C.
• Shipping: Ice chest with ice pads.

General best practices (non-item-specific)

• Solid storage: Keep tightly closed in original container under dry, inert atmosphere if possible. Allow vial to warm to room temperature in a desiccator before opening to minimize moisture condensation.
• Reconstitution: Prepare concentrated stocks in anhydrous DMSO (typical 10–50 mM). If stability in solution is uncertain, limit to short-term storage at -20°C and protect from light. Label aliquots with compound ID, lot, concentration, solvent, and date.
• Aliquoting: Create single-use aliquots to avoid repeated freeze–thaw. For micro-aliquots, use low-bind tubes or glass inserts; verify no adsorption losses by analytical recovery.
• Aqueous use: Dilute DMSO stocks into pre-warmed assay buffer with vigorous mixing to prevent precipitation. If turbidity occurs, reduce concentration or increase DMSO content within assay limits.
• Stability monitoring: Check by LC–MS/UPLC at defined intervals (e.g., monthly for solutions). Any specific stability/shelf-life claims for this item are not specified; refer to the CoA/Spec Sheet and SDS for authoritative guidance.
• Disposal: Follow institutional procedures for organic chemical waste; segregate chlorinated vs non-chlorinated solvents.

Structure and Identity

Item-specific (Product Data)

• Product Name: C12-4 (SKU: C1439952)
• CAS: 2639634-71-0
• Category: Small molecules and compound libraries (小分子和化合物库)
• 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.

Notes for researchers (general/literature guidance)

• Without an available structure, functional group analysis, ring systems, and stereochemical descriptors cannot be provided for this catalog entry.
• For cheminformatics workflows, request the structure (SMILES/SDF) from the CoA/Spec Sheet to enable property prediction (logP, TPSA), substructure searches, and PAINS/REOS filters.
• If C12-4 is part of a focused library series, confirm series ID and any scaffold code annotations to facilitate SAR tracking across analogs.

Practical identification tips (general)

• Verify identity by orthogonal methods when possible: HRMS (exact mass), 1H/13C NMR, and, if chiral, chiral HPLC.
• For HTS plating, barcoding the vial with SKU and CAS helps maintain chain-of-custody; cross-reference against receiving QC data before first use.

Synthetic Utility

Item-specific (Product Data)

• No structural information or functional group annotations are provided; synthetic transformations for this specific item cannot be outlined.

General guidance

• If C12-4 is to be derivatized for SAR or probe development, obtain the structure and identify modifiable positions (R-groups) and any latent handles (halogens, esters, protected amines) that enable cross-coupling, amidation, or reductive amination.
• Typical library scaffold manipulations (literature/general):
  • Cross-coupling (Suzuki–Miyaura, Buchwald–Hartwig) for aryl/heteroaryl diversification if aryl halides/boronates are present.
  • Amide bond formation (HATU/EDC) for carboxylic acid or amine derivatives.
  • Nucleophilic substitutions or SNAr on activated heteroarenes.
  • Late-stage C–H functionalization where directing groups exist.
• Protection/deprotection strategies depend on functionality (Boc/CBz for amines, TBDMS/TBS for alcohols); none are specified for this item—consult the CoA before planning synthesis.
• For scale-up or impurity profiling, secure full spectral characterization and develop a selective analytical method (UPLC-UV-MS) for stability-indicating studies.

Target Specificity

Not applicable for this product.

• No antibody/biologic information, target antigens, isotypes, or species reactivity are provided. C12-4 is a small-molecule library compound with no stated biological target. Any target association must be established experimentally by the end user.