Ctk0I7369 - ≥95% , CAS No.244610-30-8

CAS: 244610-30-8 Cat. No.: C974656 Fórmula: C₈H₁₂O Peso molecular: 124.180 Número EC: 188-847-3

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC1([C@@H]2[C@H]1C(=O)CC2)C
• IUPAC Name: (1R,5S)-6,6-dimethylbicyclo[3.1.0]hexan-2-one
• InChIKey: ZRKSYTSBZMCHBI-FSPLSTOPSA-N
• INCHI: 1S/C8H12O/c1-8(2)5-3-4-6(9)7(5)8/h5,7H,3-4H2,1-2H3/t5-,7-/m0/s1
• Peso molecular: 124.180

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Ketones
• Alternative Parents: Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Ketone - Organic oxide - Hydrocarbon derivative - Aliphatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
• 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

Propiedades químicas y físicas

• Peso molecular: 124.180 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 124.089 Da
• Monoisotopic Mass: 124.089 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 169.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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 applications, protocols, or recommended dilutions are provided for this product.

General usage guidance (adapt as appropriate)

• If used in biochemical assays: Prepare concentrated stock in DMSO (e.g., 10–50 mM), filter if needed (0.22 µm PTFE for organic), and dilute into assay buffer while maintaining consistent final DMSO percentage across wells.
• If used in cell-based assays: Confirm cytotoxicity of vehicle; typically keep DMSO ≤0.1–0.5% v/v unless otherwise validated. Verify compound stability in culture media.
• If used in synthetic chemistry: Start with 0.1–0.5 mmol scale scouting reactions, define temperature windows, and monitor by LC–MS.

For validated, item-specific protocols, request batch documentation or contact technical support.

Biological Roles

• Specific biological function, pathway involvement, or target interaction for CAS 244610-30-8 is not provided in the product data. No literature summary can be asserted here without risking inaccuracy.

General guidance for life-science reagents

• If used as a biochemical tool compound: Define target(s), potency (IC50/Ki), and selectivity via primary literature before deploying in cell or enzymatic systems.
• Evaluate off-target risk using counterscreens and aggregation checks (e.g., detergent controls, dynamic light scattering) if the compound is hydrophobic.
• Confirm chemical stability in biological media (buffered saline, cell culture media with serum) to avoid misattribution of activity to degradation products.

Compliance note

• Research Use Only: Not for diagnostic or therapeutic use. Ensure appropriate IACUC/IRB approvals if used in ex vivo systems involving animal or human materials.

Buffer Applications

No buffer system usage is specified for this item. If the compound is not a buffering agent (pKa near the desired pH and appreciable buffering capacity), it will generally not serve as a primary buffer.

General lab guidance

• For aqueous formulation of hydrophobic reagents, prepare concentrated DMSO or ethanol stocks and dilute into the working buffer (e.g., PBS, HEPES, Tris) ensuring the final organic content remains assay-compatible.
• If the compound is ionizable and intended to modulate pH, select a canonical buffer instead (HEPES pH 6.8–8.2, MOPS pH 6.5–7.9, MES pH 5.5–6.7, TRIS pH 7–9) and validate compatibility.
• Filter sterilize solutions through 0.22 µm membranes if sterility is required for cell-based assays.

Item-specific buffer data: Not specified for this item; refer to CoA/Spec Sheet.

Green Alternatives

Without a defined structure and use-case, specific greener substitutions cannot be prescribed. The following general principles may help align your workflow with green chemistry goals:

• Solvent selection hierarchy: Favor water, ethanol, isopropanol, ethyl acetate, acetone, and CPME/2-MeTHF over chlorinated and benzene-class solvents where feasible.
• Energy minimization: Prefer ambient temperature/pressure conditions; consider flow chemistry for improved heat/mass transfer.
• Reagent economy: Choose catalytic over stoichiometric reagents when options exist; employ benign oxidants/reductants (e.g., O2, H2 with suitable catalysts).
• Workup and purification: Replace large-volume DCM/hexane chromatographies with greener eluents (EtOAc/heptane, MeOH/EtOAc) or crystallization when possible.
• Waste reduction: Scale pilot reactions judiciously; recycle solvents with in-house distillation where compliant.

Trade-offs

• Switching to bio-based solvents (e.g., 2-MeTHF) can change selectivity, rates, and impurity profiles; validate thoroughly.
• Water-rich media may require surfactants or phase-transfer catalysts, introducing new EHS considerations.

Document any changes to maintain traceability and compliance.

Pharmaceutical Uses

No pharmacopeial status, excipient role, or formulation guidance is provided for this item. This product is designated for research use only and is not intended for human or veterinary administration.

General formulation considerations (if used in preclinical research only)

• Solubilization strategies: cosolvents (PEG400, ethanol, propylene glycol), cyclodextrin inclusion, lipidic vehicles, or pH adjustment if the compound is ionizable.
• Compatibility: Screen for precipitation upon dilution into aqueous media; assess stability against hydrolysis/oxidation.
• Analytical support: Develop stability-indicating LC methods and define impurity thresholds appropriate to your research stage.

Regulatory note

• Absence of pharmacopeial monograph and GMP documentation implies laboratory-scale research only. Do not use in clinical, diagnostic, or manufacturing settings.

Physical Properties

Item-specific values are not provided in the product data. Do not assume these as specifications for this catalog item. Where needed for method development, consult the CoA/SDS or measure experimentally.

• Appearance: Not specified for this item; refer to CoA/Spec Sheet.
• Melting point (literature/computed): Not available; consult literature for CAS 244610-30-8.
• Boiling point (literature): Not available; consult literature for CAS 244610-30-8.
• Density (literature): Not available; consult literature for CAS 244610-30-8.
• Refractive index (literature): Not available; consult literature for CAS 244610-30-8.
• Solubility profile (general guidance): If the compound is a small-molecule life-science reagent, typical screening solvents include DMSO, DMF, ethanol, methanol, and aqueous buffers. Determine solubility empirically.
• LogP/logD, pKa (literature/computed): Not available for this CAS in the provided data.

Practical tips (general)

• Begin solubility testing with anhydrous DMSO (10–50 mg/mL), then dilute into assay buffer to working concentration.
• If low solubility is observed, consider gentle warming (≤40 °C) and sonication. Avoid prolonged heating if stability is unknown.
• Record exact preparation steps for reproducibility and regulatory documentation.

Quality and Grades

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

Interpretation and guidance (general)

• If provided as “research grade,” it is intended for laboratory research only and not for use in diagnostic or therapeutic applications.
• If HPLC-grade or LC–MS grade is specified on the CoA, expect tight controls on nonvolatile residue, low-UV background, and particulate content suitable for analytical applications.
• If a purity percentage is provided (e.g., ≥98% by HPLC), confirm the assay method (HPLC vs. GC vs. NMR qNMR) and the reference wavelength/conditions.
• Stabilizers/inhibitors: Not specified for this item; refer to CoA/Spec Sheet. Presence of stabilizers can affect downstream reactions and detection (e.g., UV absorbance, bioassays).
• Trace metals, water, and residual solvents: Not specified for this item; refer to CoA/Spec Sheet for Karl Fischer, ICP-MS, and GC residual solvent limits if critical to your application.

Recommendation

• Request batch-specific analytical documentation (CoA, spectra) if you need verification for regulated or sensitive workflows.

Reaction and Applications

Manufacturer Applications: Not specified in the product data beyond “For research use only.” No specific synthetic or analytical application notes are provided for this SKU.

General possibilities (to be validated for this particular CAS)

• If this reagent is a small organic building block, typical uses may include coupling reactions (amide formation, Suzuki/Heck/Negishi if aryl halide/boronate present), protection/deprotection sequences, or heterocycle elaboration.
• If it is a biochemical probe/ligand, common applications include target engagement assays, enzymology, or cell-based phenotypic screening—verify solubility, stability, and assay interference.

Practical tips (generic)

• Establish analytical tracking: LC–MS or UPLC with a stability-indicating method.
• Run a stress screen (thermal, pH, oxidative, photolytic) on milligram scale to map handling limits before committing precious material.
• If moisture/air sensitivity is suspected, handle under inert atmosphere (N2/Ar) and use anhydrous solvents. Dry glassware at ≥120 °C prior to use.

Reaction Conditions

No reaction condition ranges are specified for this item.

General guidance (to be adapted only after structure confirmation)

• Couplings: Pd-catalyzed Suzuki (1–3 mol% Pd, 60–100 °C) in aqueous MeCN/EtOH/2-MeTHF with K2CO3 or K3PO4; inert atmosphere.
• Amide formations: HATU or EDCI with HOAt/HOBt alternatives in DMF/MeCN, 0–25 °C; DIPEA or NMM as base.
• Reductions: NaBH4 (0–5 °C in MeOH/EtOH) for aldehydes/ketones; catalytic hydrogenation (H2, 1–5 bar) if reducible functionalities.
• Oxidations: TEMPO/bleach or Dess–Martin periodinane for alcohol-to-aldehyde/ketone conversions; monitor exotherms and byproducts.

Monitoring and control

• Use in-process LC–MS/UPLC for rapid feedback. Define quench and workup steps to minimize product degradation.

Note: These are literature-typical conditions and not specific to CAS 244610-30-8. Confirm compatibility before application.

Safety and Handling

Hazard classification is not provided for this specific item. Always consult the SDS for authoritative safety information.

• GHS signal word: Not specified for this item; refer to SDS.
• H-statements and pictograms: Not specified for this item; refer to SDS.
• General PPE: Wear lab coat, safety glasses, and appropriate chemically resistant gloves (nitrile commonly acceptable for many organics). Use in a fume hood to avoid inhalation of vapors/aerosols.
• Handling: Minimize dust or aerosol generation. Avoid skin and eye contact. Do not ingest or inhale.
• Storage incompatibilities: Until specific functional groups are known, segregate from strong oxidizers, strong acids/bases, and ignition sources. Keep container tightly closed at room temperature as specified under Storage Conditions.
• First aid (overview; defer to SDS):
  • Inhalation: Move person to fresh air. Seek medical attention if symptoms persist.
  • Skin/eye contact: Rinse with water for at least 15 minutes; remove contaminated clothing. Seek medical attention for persistent irritation.
  • Ingestion: Rinse mouth. Do not induce vomiting unless directed by medical personnel.
• Spill response: Absorb small spills with inert material (vermiculite, sand), collect for disposal. Ventilate area.
• Waste: Dispose in accordance with institutional, local, and national regulations. Characterize waste based on actual composition.

Note: For peroxide-forming, air-sensitive, or light-sensitive substances, special precautions may apply—verify via SDS/CoA before use.

Solvent Selection

Item-specific polarity and solubility are not disclosed. Use a tiered solvent screening strategy based on typical small-molecule life-science reagents.

• Primary solvents to trial: DMSO (anhydrous), DMF, acetonitrile, methanol, ethanol.
• Secondary/orthogonal solvents: 2-propanol, ethyl acetate, acetone, toluene, dichloromethane (if compatible with safety policies), water/buffer with co-solvent.
• Aqueous work: Prepare concentrated DMSO or ethanol stock (e.g., 10–50 mM) and dilute into buffer, keeping final organic content ≤1–2% for many biochemical assays.
• If ionic/strongly polar: Consider water, buffer, or MeOH/H2O mixtures; adjust pH if acid/base functionality is suspected (titrate small aliquots to test).
• If lipophilic: Use DMSO or DMF stocks; add surfactants (e.g., 0.01–0.1% Tween-20) only if assay-compatible.

Comparison (general)

• DMSO: Broad solubilizing power; compatible with many screens; hygroscopic and can affect biological systems above ~1% v/v.
• MeCN: Volatile, LC–MS compatible; moderate solvation of non-ionics.
• MeOH/EtOH: Good for polar/ionizable species; biologically tolerated at low percentages.

Always confirm solvent compatibility with your assay or synthetic transformation before scale-up.

Storage and Reconstitution

• Storage Conditions (as provided): Room temperature. Keep container tightly closed in a dry, well-ventilated place. Protect from excessive heat and direct sunlight.
• Shipped in: Not specified for this item; refer to CoA/Spec Sheet.
• Appearance: Not specified for this item; refer to CoA/Spec Sheet.

Reconstitution and solution stability (general guidance)

• Solid to solution: If compatible, dissolve first in a high-strength organic solvent (e.g., DMSO, DMF, ethanol) to make a concentrated stock; then dilute into working medium.
• Aqueous solutions: If prepared, use freshly or aliquot and store at 2–8 °C or −20 °C as stability allows; avoid repeated freeze–thaw cycles.
• Light/moisture sensitivity: If unknown, handle under low light and with desiccation until stability is established by experiment.

Labeling and documentation

• Record solvent, concentration, preparation date, and storage conditions on each container.

For batch-specific shelf life and retest dates, consult the CoA/SDS. Research use only.

Structure and Identity

• Product name: Ctk0I7369 (SKU: C974656)
• CAS: 244610-30-8
• PubChem CID: 11768569
• InChIKey: 464596 (as provided; note: typical InChIKeys are 27-character hashes. Please verify against the CoA/SDS.)
• 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.

Structural description

• Item-specific structural features (functional groups, ring systems, stereochemistry): Not specified for this item; refer to CoA/Spec Sheet.

Notes for identity confirmation (general guidance)

• For definitive identity, request the certificate of analysis (CoA) with NMR, LC–MS, HRMS, and HPLC/GC purity data.
• Use orthogonal methods where possible: 1H/13C NMR, accurate mass, and chromatographic retention time vs. reference standard.
• If the compound is chiral, confirm enantiopurity by chiral HPLC or polarimetry (general recommendation).

Synthetic Utility

The functional groups and reactivity for CAS 244610-30-8 are not specified in the product data; therefore, specific synthetic roles cannot be claimed for this SKU.

Generic retrosynthetic guidance (apply only if structure is confirmed)

• If aryl/heteroaryl halides/boronates: Suitable for cross-couplings (Suzuki–Miyaura, Buchwald–Hartwig, Negishi, Stille) to diversify scaffolds.
• If carboxylic acid/amine/alcohol: Amide couplings (EDC/HATU), esterifications (Steglich), carbamate/urea formation.
• If carbonyl-containing: Participate in condensations (aldol, Knoevenagel), reductive amination, or nucleophilic additions (e.g., Grignard).
• If electrophilic handles present: Enable late-stage functionalization for SAR exploration.

Best practices

• Validate protecting-group strategy early; map orthogonality to downstream steps.
• Establish a robust purification plan (trituration, crystallization, medium-pressure chromatography) aligned with green solvent choices when possible.

Target Specificity

No target, epitope, species reactivity, clone, or isotype information is provided for this item. This product is not described as an antibody or biologic in the supplied data.

• Target/epitope: Not specified for this item; refer to CoA/Spec Sheet.
• Species reactivity: Not specified for this item; refer to CoA/Spec Sheet.
• Clone/isotype: Not applicable based on available information.

If this reagent is intended as a biochemical probe, consult primary literature and internal validation data to define target engagement and off-target profiles.