Sbb056554 - ≥95% , CAS No.54665-51-9

CAS: 54665-51-9 Cat. No.: S1038955 Formula: C₈H₁₄O₆ Peso molecolare: 206.190

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥95%

Nomi e identificatori

• Sorrisi canonici: COC(=O)COCCOCC(=O)OC
• IUPAC Name: methyl 2-[2-(2-methoxy-2-oxoethoxy)ethoxy]acetate
• InChIKey: VGYYKZVYXBJBOU-UHFFFAOYSA-N
• INCHI: 1S/C8H14O6/c1-11-7(9)5-13-3-4-14-6-8(10)12-2/h3-6H2,1-2H3
• Peso molecolare: 206.190

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Dicarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Dicarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Dicarboxylic acids and derivatives
• Alternative Parents: Methyl esters Dialkyl ethers Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Dicarboxylic acid or derivatives - Methyl ester - Carboxylic acid ester - Ether - Dialkyl ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Proprietà chimiche e fisiche

• Peso molecolare: 206.190 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 206.079 Da
• Monoisotopic Mass: 206.079 Da
• Topological Polar Surface Area: 71.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 159.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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

No tested application protocols are provided for this item. The following general workflows are commonly applied to small-molecule library members:

• Stock preparation: Dissolve in dry DMSO to 10–50 mM. Vortex/sonicate briefly. Filter through 0.2 µm PTFE if particulate persists.
• Plate formatting: Dispense into 96/384-well plates under low humidity to minimize water uptake for hygroscopic materials. Seal with solvent-resistant films.
• Assay dosing: Maintain constant final DMSO across all wells (e.g., 0.5–1.0%). Include vehicle and positive/negative controls. Pre-mix to avoid edge effects.
• Analytical confirmation: Run LC–MS before and after assay to confirm chemical integrity in the working solution.

For any biological application, tailor incubation time, temperature, and buffer composition to your specific assay and validate against appropriate controls.

Biological Roles

Item-specific biological function, target class, and pathway information are not provided for Sbb056554. No biological roles can be asserted without a confirmed structure and literature context.

General considerations for small-molecule library members

• If used as a screening entity, treat as a chemical probe candidate only after thorough validation, including target deconvolution, selectivity profiling, and orthogonal confirmation.
• Assess potential liabilities such as aggregation, redox cycling, metal chelation, or covalent reactivity using recommended control assays.
• Conduct basic ADME-relevant measurements early for tool compound development: solubility, stability in assay buffer, microsomal stability, and permeability, as appropriate to your research context.

Important disclaimer

• This product is supplied strictly for research use only. No claims are made regarding physiological function, therapeutic relevance, or clinical utility.

Buffer Applications

Not typically applicable. Sbb056554 is a discrete small molecule (compound library item), not a buffering agent or pH modifier. No specific buffer system or pKa information is available in the Product Data.

Practical guidance (general)

• When dosing into aqueous assays, maintain consistent final solvent composition (e.g., ≤1% DMSO v/v) across controls and treated samples to avoid solvent-induced artifacts.
• If the compound is ionizable (unknown here), buffer pH may influence solubility and apparent activity. A quick pH–solubility screen (pH 5–9) can be informative.

Green Alternatives

Item-specific environmental and safety profile is not available. The following general guidance applies to small-molecule handling in research settings:

• Prefer greener solvents for workup and chromatography when compatible with solubility: ethyl acetate, isopropanol, methyl tert-butyl ether, dimethyl carbonate, 2-MeTHF, cyclopentyl methyl ether (CPME) over chlorinated solvents.
• In analytical dissolution, consider ethanol or isopropanol as alternatives to DMF/NMP when solubility permits, to reduce worker exposure and environmental impact.
• Minimize DMSO concentration in biological assays (≤1%) and implement solvent recycling where infrastructure allows.
• Scale prudently: For uncertain hazard classes, keep experiments at the minimum effective scale and employ microplate-based solubility/stability screening to limit waste.

Trade-offs (general)

• Greener ethers (2-MeTHF/CPME) may have water content/peroxide risks; monitor with peroxide tests and dry appropriately.
• Dimethyl carbonate is less polar than acetonitrile; may not dissolve highly polar or ionic species.
• Ethanol is benign but may interfere with some bioassays at >1–2% v/v.

Always consult the SDS and institutional green chemistry guidelines when choosing solvents and disposal routes.

Pharmaceutical Uses

No pharmacopeial status, excipient role, or formulation use is specified for this item. Sbb056554 is provided for research use only and is not intended for human or veterinary use.

General notes for researchers

• If used as a tool compound in preclinical experiments, ensure that excipients/vehicles are appropriate for the experimental model and comply with institutional guidelines.
• Do not incorporate into GMP workflows without establishing full characterization (identity, purity, residual solvents, elemental impurities) and suitability through validated methods.
• No clinical, therapeutic, or diagnostic claims are made or should be inferred.

Physical Properties

Item-specific properties

• Appearance: 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.
• Solubility: Not specified for this item; refer to CoA/Spec Sheet.
• LogP, pKa, refractive index: Not specified for this item; refer to CoA/Spec Sheet.

Guidance for unknown/unspecified small molecules (general literature-based approaches)

• Solubility screening: Begin with DMSO (analytical grade, anhydrous if water-sensitive). Prepare a 10–50 mM stock and inspect for clarity, then dilute into assay buffers with ≤1% DMSO final.
• If DMSO insoluble: Try DMF, ethanol, isopropanol, or aqueous buffers with co-solvents and surfactants (e.g., 0.01–0.05% Tween-20) as permitted by your assay.
• Polymorphism and hydration can alter observed melting point; confirm solid form by DSC/TGA as needed.
• Hygroscopic or light-sensitive behavior should be evaluated on receipt (weighing behavior, discoloration), even if no such flags are indicated.

Measurement tips

• For unknown extinction characteristics, record a UV–Vis scan (200–400 nm) in a compatible solvent to assess potential interference in optical assays.
• Determine approximate logS/logD empirically via shake-flask or miniaturized solubility assays to inform dosing limits.

Quality and Grades

Item-specific quality information

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

Guidance on interpreting grades (general)

• Research/screening compounds may be supplied at “library” or “research” grade, typically suitable for in vitro assays, hit discovery, and synthetic method development. Purity is often reported by HPLC/UPLC with UV detection; confirm by orthogonal methods (LC–MS, 1H NMR) where critical.
• If HPLC grade solvents or low-UV absorbance materials are required for analytical work, verify that impurity profiles meet your detection thresholds (e.g., no significant peaks >0.1% at 210–254 nm).
• Stabilizers: Some compounds (e.g., aldehydes, acid chlorides, polymerizable species) are shipped with inhibitors. If present, this will be stated explicitly on the CoA/SDS. Removal (if needed) should be validated and balanced against shelf-life.

Recommended QC on receipt

• Identity: LC–MS and 1H NMR vs reference spectra.
• Purity: Chromatographic purity at multiple wavelengths; consider ELSD/CAD for non-chromophoric impurities.
• Water content: Karl Fischer if hygroscopicity is suspected.
• Residual solvents: HS-GC per ICH Q3C if the compound will enter regulated workflows.

Trace specifications

• Any item-specific limits (metals, peroxides, UV cutoff) are not specified for this item; refer to CoA/Spec Sheet.

Reaction and Applications

Item-specific reactivity and synthetic applications are not provided. Given that Sbb056554 is categorized within a small-molecule/compound library, the most typical use cases are discovery-oriented rather than as a commodity reagent.

Discovery and screening use (general)

• High-throughput screening (HTS): Preparation of DMSO stocks for biochemical or biophysical assays to identify hits. Confirm identity and purity (LC–MS, NMR) before hit triage.
• Orthogonal assays: Validate activity using alternative readouts to exclude assay interference (e.g., redox cycling, aggregation, PAINS motifs). Employ counter-screens and detergent tests as appropriate.
• Biophysical characterization: Use DSF/thermal shift, MST, SPR, or NMR ligand-observed techniques to probe target engagement, where applicable.

If used synthetically (general considerations)

• Without a defined functional group map, no named-reaction guidance can be provided. If structure is retrieved from the cited CAS/CID, plan transformations based on functional handles (e.g., halides for cross-coupling, amines for acylation, carbonyls for reductive amination).
• Stability testing: Run small-scale reactions first; check for acid/base/redox sensitivity and potential protecting group strategies if advancing into SAR synthesis.

Reaction Conditions

No item-specific reaction condition guidance is available without structural information. The following are general best practices when adapting unknown small molecules to synthetic or analytical workflows:

• Solubility scouting: Test a short panel of solvents (DMSO, DMF, ACN, MeOH, THF, toluene) at room temperature and mild heat to establish workable concentrations.
• Thermal stability: Conduct a quick DSC/TGA or heat a small aliquot under nitrogen to assess decomposition prior to high-temperature reactions.
• Acid/base sensitivity: Treat micro-aliquots with 0.1 M acid and 0.1 M base to gauge stability windows.
• Air/moisture sensitivity: If instability is suspected, handle under inert atmosphere (N2/Ar) and employ anhydrous solvents and molecular sieves.
• Workup/chromatography: Start with mild conditions; test normal vs reverse-phase methods. If the compound is highly lipophilic, gradient RP-HPLC with ACN/H2O + 0.1% formic acid or ammonium bicarbonate can aid purification.

Note: Yields, temperatures, and catalysts cannot be specified for this item; consult primary literature once the exact structure is confirmed.

Safety and Handling

Item-specific safety data

• Signal word: Not specified for this item; refer to SDS.
• H-statements: Not specified for this item; refer to SDS.
• GHS classification and pictograms: Not specified for this item; refer to SDS.

General laboratory safety guidance (defer to SDS as authoritative)

• PPE: Lab coat, safety glasses, and appropriate chemically resistant gloves (e.g., nitrile). Handle in a fume hood to avoid inhalation of dusts or vapors.
• Avoid: Skin/eye contact, ingestion, and inhalation. Prevent aerosolization and minimize dust formation during weighing.
• First aid (general): In case of skin contact, wash with soap and water. For eye contact, rinse cautiously with water for several minutes and seek medical advice. If inhaled, move to fresh air; if ingested, rinse mouth and seek medical attention.
• Incompatibilities: Unknown for this specific item. As a precaution, segregate from strong oxidizers, strong acids/bases, and reactive reducing agents until specific reactivity is known.
• Waste: Dispose of according to institutional hazardous waste procedures. Do not discharge to drains.
• Analytical verification: If hazard class is unknown, consider small-scale handling first, with analytical confirmation (NMR/LC–MS) to ensure identity and purity before extensive use.

Transport and fire safety

• Shipping condition not specified. Treat as combustible organic unless SDS indicates otherwise. Keep away from ignition sources and store in a cool, dry, well-ventilated area.

Solvent Selection

Item-specific solvent compatibility is not provided for this compound. The following is general guidance for preparing small-molecule stocks for screening and analytical work.

General solvent strategy

• Primary stock solvent: DMSO is preferred for broad solubility and biocompatibility (use anhydrous grades to minimize hydrolysis of labile compounds). Typical stock 10–50 mM.
• Secondary solvents: DMF or NMP (high solvating power), ethanol or isopropanol (lower toxicity, volatile), acetonitrile or methanol for LC compatibility.
• Aqueous systems: Employ co-solvents (≤1–5% DMSO or ACN v/v) and adjust pH if the compound is ionizable (acidic/basic). Surfactants (e.g., 0.01–0.05% Tween-20) can aid dispersion in bioassays.

Selection considerations

• Assay interference: Avoid solvents that absorb strongly at the detection wavelength (e.g., UV below 220–230 nm for some analytics) or quench fluorescence.
• Chemical stability: If hydrolyzable (unknown here), avoid aqueous base/acid; favor aprotic solvents and low moisture.
• Volatility and drying: For preparative work, choose solvents with suitable boiling points to facilitate concentration without decomposition.

Quick comparison (general)

• DMSO: Max solubility, biocompatible at ≤1% in assays; high boiling point can complicate removal.
• ACN/MeOH: LC-friendly, volatile; may have limited solubility for highly lipophilic compounds.
• EtOH/IPA: Safer alternatives; good for plate coating or cell work when compatible with assay tolerance.

Storage and Reconstitution

Item-specific storage

• Storage conditions: Room temperature (as provided in Product Data).
• Shipped in: Not specified for this item; refer to CoA/Spec Sheet.

General guidance

• Keep tightly closed in the original container, protected from moisture and direct light. Store in a desiccator or with desiccant if hygroscopicity is suspected.
• After first opening, record the date and consider aliquoting to minimize repeated ambient exposure.

Reconstitution (general)

• Prepare concentrated stock solutions in dry DMSO (typ. 10–50 mM). If an aqueous stock is required, evaluate solubility and stability at the intended pH and ionic strength, possibly with co-solvent support.
• Filter sterilize (0.2 µm) only if required by the application and if the compound is stable to brief filtration exposure.

Stability notes

• Without item-specific data, assume limited long-term stability in solution. Store DMSO stocks at −20 to −80 °C in sealed, inert-atmosphere vials, avoiding freeze–thaw cycles by aliquoting.
• Solid-state shelf-life and any stabilizers are not specified; consult CoA/SDS for definitive guidance.

Structure and Identity

Item-specific facts (from Product Data)

• SKU: S1038955
• Product name: Sbb056554
• CAS: 54665-51-9
• PubChem CID: 4534693
• InChIKey: 378817 (as provided; note this is not a standard 27-character InChIKey format)
• 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.

General notes

• Without a confirmed molecular formula/structure, only registry identifiers can be cited. The CAS and CID uniquely reference the compound in external databases.
• Structural features (rings, heteroatoms, stereocenters) cannot be summarized without a structure; consult the CoA/SDS or the referenced database entry for 2D/3D depictions.

Best practice

• When planning experiments, retrieve the canonical SMILES and full InChI from a trusted database using CAS 54665-51-9 or CID 4534693 to enable cheminformatics workflows (property prediction, supplier cross-check, safety screening).

Synthetic Utility

Item-specific synthetic utility cannot be described without a disclosed structure and functional group map. No reactivity, protecting group, or coupling guidance is provided in the Product Data for Sbb056554.

General strategies if employing the compound in synthesis

• Retrieve the structure via CAS 54665-51-9 or CID 4534693 and plan transformations according to present handles (e.g., halides for cross-couplings, amines for acylation/alkylation, alcohols for esterification, carbonyls for condensations/reductions).
• Validate stability toward acids/bases, oxidants/reductants, and heat prior to scale-up. Monitor by TLC/LC–MS for rapid optimization.
• For SAR: Map changeable positions and liabilities; use parallel chemistry (e.g., amide libraries, Buchwald–Hartwig/N-alkyl series) if the scaffold supports diversification.

Analytical support

• Employ orthogonal analytics (LC–MS, NMR, IR) to confirm structure and track impurities, especially if subsequent reactions depend on precise substitution patterns.

Target Specificity

No target, epitope, or specificity information is provided for Sbb056554. This product is a small-molecule library member, not an antibody or biologic. Any target engagement claims should be established experimentally by the end user through appropriate binding and functional assays.