Cerasidin - ≥98% , CAS No.64200-22-2

CAS: 64200-22-2 Cat. No.: C1012647 Summenformel: C₁₉H₂₀O₆ Molekulargewicht: 344.36 PubChem CID: 14034812

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Reinheit

≥98%

Namen und Kennungen

• Kanonisches Lächeln: COC1=CC(=C(C=C1)C=CC(=O)C2=C(C=C(C=C2OC)OC)O)OC
• IUPAC Name: (E)-3-(2,4-dimethoxyphenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one
• InChIKey: IAUDUEQNUVKNBT-SOFGYWHQSA-N
• INCHI: 1S/C19H20O6/c1-22-13-7-5-12(17(10-13)24-3)6-8-15(20)19-16(21)9-14(23-2)11-18(19)25-4/h5-11,21H,1-4H3/b8-6+
• Isomere SMILES: COC1=CC(=C(C=C1)/C=C/C(=O)C2=C(C=C(C=C2OC)OC)O)OC
• PubChem CID: 14034812
• Molekulargewicht: 344.36

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Klasse Linear 1,3-diarylpropanoids
      • Subclass Chalcones and dihydrochalcones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Klasse: Linear 1,3-diarylpropanoids
• Subclass: Chalcones and dihydrochalcones
• Intermediate Tree Nodes: Not available
• Direct Parent: 2'-Hydroxychalcones
• Alternative Parents: Cinnamylphenols Dimethoxybenzenes Methoxyphenols Anisoles Aryl ketones Benzoyl derivatives Styrenes Phenoxy compounds 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Acryloyl compounds Enones Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2'-hydroxychalcone - Cinnamylphenol - Methoxyphenol - Dimethoxybenzene - M-dimethoxybenzene - Methoxybenzene - Anisole - Benzoyl - Aryl ketone - Phenoxy compound - Styrene - Phenol ether - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - 1-hydroxy-4-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Vinylogous acid - Alpha,beta-unsaturated ketone - Enone - Acryloyl-group - Ketone - Ether - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as 2'-hydroxychalcones. These are organic compounds containing chalcone skeleton that carries a hydroxyl group at the 2'-position.
• External Descriptors: Chalcones and dihydrochalcones

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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 344.400 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 344.126 Da
• Monoisotopic Mass: 344.126 Da
• Topological Polar Surface Area: 74.200 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 451.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

Application Protocols

No tested application protocols are supplied for this item.

• Item-specific (Product Data)

  • Recommended assays/conditions: Not specified for this item; refer to CoA/Spec Sheet.

• General protocol guidance (research use only)

  • Prepare small pilot solutions to establish solubility and stability (light, air, pH, temperature). Filter sterilize if using in biological assays.
  • For screening assays, generate a stock in a suitable solvent (e.g., DMSO, ethanol, or buffer) and confirm vehicle tolerance in your system. Serially dilute to working concentrations, verifying clarity and lack of precipitation.
  • Analytical QC before use: confirm purity by HPLC or NMR; record lot number and preparation details in the ELN/LIMS.

• Note

  • Always defer to the CoA and SDS for any product-specific instructions that may accompany a given lot.

Biological Roles

No biological functions can be assigned to this product without a confirmed chemical identity.

• Item-specific (Product Data)

  • Category: Life Science (general).
  • Biological activity/function: Not specified for this item; refer to CoA/Spec Sheet.

• General guidance for life-science use

  • If this material is intended for biochemical assays, confirm identity, purity, and endotoxin/bioburden status (if relevant). Perform dose–response pilot studies and matrix compatibility checks.
  • For cellular work, determine vehicle tolerability (e.g., DMSO ≤0.1–0.5% v/v for sensitive lines) and verify that any impurities or stabilizers (if present) do not confound readouts.
  • Record lot number and link to raw data to ensure traceability and reproducibility.

• Documentation

  • Consult the SDS for hazard statements relevant to biological handling, and the CoA for any assay validation notes or quality attributes.

Buffer Applications

This product is not described as a buffering agent, and no pKa or acid/base information is provided.

• Item-specific (Product Data)

  • Buffer use: Not specified for this item; refer to CoA/Spec Sheet.

• Guidance (general)

  • If you plan to include this material in buffered systems, first determine its ionizable groups and pKa values by titration or literature. Ensure compatibility with your primary buffer (e.g., phosphate, HEPES, Tris) and verify that it does not chelate metals or absorb strongly at analytical wavelengths used in your assays.
  • Filter sterilize solutions intended for cell culture (0.22 µm) and confirm stability over the assay pH and temperature range.

Green Alternatives

Because the structure and primary use of this product are not specified, definitive greener-substitute recommendations cannot be made for this item. However, the following general guidance may help if you discover your intended role for the substance (e.g., as a solvent, reagent, or additive):

• If it is intended as a solvent (not indicated here):

  • Consider bio-based or lower-toxicity options such as 2-methyltetrahydrofuran (2-MeTHF), cyclopentyl methyl ether (CPME), dimethyl carbonate (DMC), propylene carbonate, or ethyl acetate, balancing performance with safety and waste minimization.

• If it functions as a reagent or auxiliary:

  • Screen catalytic variants (enzymatic, organocatalytic, or transition-metal-catalyzed) that reduce stoichiometric waste.
  • Evaluate solvent-free or high-solids processing and minimize protecting-group steps.

• Process considerations (general)

  • Apply PMI/E-factor tracking to benchmark improvements.
  • Replace halogenated solvents where feasible; adopt aqueous or bio-derived media if compatible.
  • Use in-line workups (membranes, adsorption) to reduce solvent volumes.

Note: Any substitution should be validated for compatibility, yield, and impurity profile in your specific workflow.

Pharmaceutical Uses

No pharmacopeial status or formulation role is provided for this item.

• Item-specific (Product Data)

  • Pharmaceutical/excipient use: Not specified for this item; refer to CoA/Spec Sheet.

• General formulation guidance (non-clinical; research only)

  • If explored as an excipient or process aid in research, assess: solubility in common vehicles, pH stability, oxidative/light sensitivity, and compatibility with actives and packaging.
  • For solid dosage R&D, evaluate hygroscopicity (DVS), flow (angle of repose), and thermal behavior (DSC/TGA). For liquids, assess viscosity and volatility.
  • Regulatory note: This product is for research use only. No medical or clinical claims are made or implied. Use outside research may require qualification against relevant pharmacopeial monographs and impurity standards.

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.

• Physical constants (literature/computed)

  • Not available for this entry because no structural formula or validated identifiers were provided. Boiling point, melting point, density, refractive index, logP, pKa, and solubility cannot be reliably stated without structure.

• Practical guidance (general)

  • If material form is unknown, inspect upon receipt: record state (solid/oil), color, and any visible particulates. Compare to CoA.
  • Solubility screening (small-scale): test a few drops/mg in common lab solvents spanning polarity—water, methanol, acetonitrile, DMSO, ethyl acetate, dichloromethane, hexanes. Start at room temperature, then gently warm (≤40–50 °C) if needed. Document concentration at clarity and any precipitation on cooling.
  • Thermal behavior: run a quick DSC or melting point if the sample is a solid; for liquids, a TGA ramp can reveal volatility or decomposition on heating.
  • Spectroscopic fingerprinting: record ATR-IR and 1H NMR (CDCl3 or DMSO-d6 typically) to infer functional groups and guide solvent choices for downstream work.

• Note

  • Definitive specifications must come from the CoA/Spec Sheet and the SDS. Do not substitute generalized values for method-critical applications.

Quality and Grades

• Item-specific (Product Data)

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

• Guidance on grades and implications (general)

  • Analytical/Reagent grade: typically suitable for most research procedures; impurity profile is controlled but may not meet low-UV or LC/MS constraints.
  • HPLC/LC-MS grade (when applicable): formulated/filtered to minimize particulates and background ions; critical for trace analytics and spectroscopic baselines.
  • Bio/Cell culture grade: screened for endotoxin/bioburden and sometimes tested for cell compatibility; not implied unless stated on the CoA.
  • Stabilizers: If stabilizers or antioxidants are present (not indicated here), they can interfere with sensitive assays (e.g., radical or redox chemistry). Verify with the CoA.

• Recommended actions

  • Request the current CoA with assay/purity method (e.g., HPLC area %, GC, NMR qNMR), water content (KF), residual solvents, and any metal tests if relevant to your use.
  • For critical applications (omics, trace quantitation), perform incoming QC: orthogonal purity check (NMR/HPLC), water (KF), and verify UV baseline if using chromatographic detection.
  • Link internal process specifications to the lot number to ensure reproducibility.

Reaction and Applications

• Item-specific (Product Data)

  • Manufacturer Applications: Not specified.

• General guidance

  • Without a confirmed chemical structure, specific reaction classes or transformations cannot be recommended for this product.
  • If you intend to use this material as a reagent or building block, first establish its identity and purity (NMR, MS, HPLC). Then consult the literature for reactions tailored to the confirmed functional groups.

• Practical workflow suggestions (general)

  • Characterization-first approach: obtain 1H/13C NMR, HRMS, and IR. If a functional handle is evident (e.g., OH, COOH, NH2, halide), plan derivatization or protection accordingly.
  • Small-scale scouting: run micromole-scale reactions to probe reactivity before committing valuable material. Monitor by TLC/HPLC/LC–MS.
  • Purification: choose silica chromatography, reversed-phase prep HPLC, or crystallization based on polarity and stability. Assess light/air/acid/base sensitivity experimentally.

• Note

  • Provide your team with the CoA and SDS, and align intended use with the confirmed identity to avoid project delays or misinterpretation of results.

Reaction Conditions

There are no item-specific reaction conditions available because the structure and reactivity of this product are not provided.

• Item-specific (Product Data)

  • Reaction conditions: Not specified for this item; refer to CoA/Spec Sheet.

• General best practices

  • Start with micro-scale trials (1–10 µmol) and monitor by TLC/HPLC/LC–MS to establish feasibility.
  • Select solvent, temperature, and catalysts based on confirmed functional groups once identified. Use mild conditions first to gauge stability (ambient temperature, neutral pH, air-free if oxidation-sensitive).
  • For moisture/air-sensitive species, employ glovebox or Schlenk techniques, anhydrous solvents, and rigorous drying (molecular sieves, vacuum oven as appropriate to stability).
  • Quench protocols and workup should be tailored to functional groups; pilot extractions can determine ideal phase systems.

• Documentation

  • Capture time–temperature profiles, reagent equivalents, and analytical endpoints to enable tech transfer and scale-up after identity confirmation.

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.
  • H-statements: Not specified for this item; refer to SDS.
  • Pictograms: Not specified for this item; refer to SDS.
  • Storage conditions: Room temperature (Product Data). Keep container tightly closed.

• General laboratory precautions (defer to SDS for authoritative guidance)

  • PPE: lab coat, safety glasses or face shield, and appropriate chemically resistant gloves. Use in a fume hood until hazards are confirmed.
  • Hygiene: avoid inhalation, ingestion, and skin/eye contact. Wash hands after handling. Do not pipette by mouth.
  • Engineering controls: handle powders/liquids that may aerosolize inside a hood; consider local exhaust.
  • Incompatibilities: unknown for this specific item. Until verified, segregate from strong oxidizers, acids/bases, and ignition sources. Avoid reactive metal contact if the substance might be halogenated or acidic.
  • Spill/accident response: contain with inert absorbent (vermiculite, spill pads). For solids, avoid dust generation; gently sweep with minimal disturbance. Dispose per local regulations.
  • Fire safety: if flammability is unknown, treat as potentially combustible. Suitable extinguishing media generally include CO2, dry chemical, or foam; water spray for cooling only.
  • First aid overview: on skin/eyes—rinse with water for 15 minutes; remove contaminated clothing. If inhaled—move to fresh air. If ingested—rinse mouth; seek medical attention in all cases. Provide SDS to responders.

• Documentation

  • Obtain and review the SDS for the exact lot before scale-up or method development.

Solvent Selection

This product’s solvent/solubility profile is not provided. Without structural information, solvent choice must be determined empirically.

• Item-specific (Product Data)

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

• General selection strategy

  • Start with a polarity panel: water, phosphate buffer (pH 7.4), methanol, ethanol, isopropanol, acetonitrile, DMSO, DMF, acetone, ethyl acetate, dichloromethane, toluene, and hexanes.
  • Procedure: add a small aliquot (1–5 mg or 50–100 µL) to 1 mL solvent; vortex/sonicate; note clarity at RT and after gentle heating (≤50 °C). Record max clear concentration achieved.
  • If amphiphilic behavior is suspected (e.g., lipids), evaluate mixed systems: 1:1 MeOH:water, 1:1 ACN:water, or small % DMSO as a cosolvent.
  • For biological assays, prefer aqueous-compatible vehicles: ≤1% DMSO or ethanol in final assay buffer, with filtration (0.22 µm) if applicable.

• Comparison guidance (general)

  • Polar protic (MeOH, EtOH) vs polar aprotic (DMSO, DMF, ACN): choose based on hydrogen bonding requirements and assay compatibility.
  • Nonpolar options (EtOAc, MTBE, toluene, hexanes) are useful for extractions if the analyte is hydrophobic; confirm partitioning by small-scale shake-flask tests.

• Documentation

  • Capture solvent choice, concentration, and any precipitation on dilution in your lab notebook for method reproducibility.

Storage and Reconstitution

• Item-specific (Product Data)

  • Storage conditions: Room temperature.
  • Shipped in: Not specified for this item; refer to CoA/Spec Sheet.
  • Reconstitution guidance: Not specified for this item; refer to CoA/Spec Sheet.

• General storage guidance

  • Keep container tightly closed in a dry, well-ventilated place. Protect from excessive heat, humidity, and direct sunlight.
  • If the material is moisture- or air-sensitive (unknown here), consider using desiccant, inert headspace (argon/nitrogen), and light-protective packaging.
  • After opening, record the open date and store under consistent conditions. For solutions, label solvent, concentration, and preparation date; consider refrigeration if stability is uncertain and compatible with the material.

• Reconstitution (general)

  • Determine solvent compatibility by small-scale solubility tests. Prepare concentrated stocks (e.g., 10–100 mM) in an appropriate solvent such as DMSO, ethanol, or buffer, then dilute into working media immediately before use to avoid precipitation.
  • Filter solutions (0.22 µm) for biological assays where sterility/clarity is essential.

• Stability tracking

  • Monitor for color change, precipitation, or gas evolution. If available, consult CoA for shelf-life and retest date. Retain a retained-sample aliquot for comparison if material is critical to long-term projects.

Structure and Identity

Brief overview: This entry is labeled “Cerasidin” (CAS 64200-22-2) but key structural identifiers are not provided in the Product Data. Please consult the CoA/SDS for definitive identification prior to use in structure-sensitive workflows.

• Item-specific (Product Data)

  • Product name: Cerasidin
  • CAS: 64200-22-2
  • InChIKey: 136094 (note: this is not in standard InChIKey format; verify against CoA/SDS)
  • 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.

• Structural features

  • Not specified in the Product Data. Without a confirmed structure, functional groups, ring systems, and stereochemistry cannot be described for this specific item.

• Practical identity guidance (general)

  • If structure is required for your application (e.g., method development, analytical reference), request or download the current CoA/Spec Sheet and SDS to obtain: IUPAC name, validated InChI/InChIKey, SMILES, formula, and exact mass.
  • Confirm identity by orthogonal analytical methods where appropriate: HRMS (exact mass), 1H/13C NMR, IR (functional groups), and HPLC/GC purity profile.
  • Create an internal reference record linking CAS, lot number, and analytical traces to ensure traceability in regulated or QA-controlled labs.

Synthetic Utility

Specific synthetic roles cannot be assigned without a confirmed structure for this product.

• Item-specific (Product Data)

  • Functional groups/reactivity: Not specified for this item; refer to CoA/Spec Sheet.

• General strategy

  • Once identity is confirmed, map functional handles (e.g., alcohols, amines, acids, halides, alkenes) to common transformations: esterification/amidation, coupling (Suzuki/Amide bond), oxidations/reductions, or protection/deprotection.
  • If the compound is lipidic or amphiphilic, consider ester/amide modifications, headgroup exchange, or incorporation into micelles/liposomes for delivery studies.
  • For chiral materials, plan for stereospecific routes and verify enantiopurity by chiral HPLC or derivatization methods (e.g., Mosher esters).

• QA note

  • Keep detailed records of building-block provenance and lot-specific analytics to ensure reproducibility and defensible structure–activity conclusions.

Target Specificity

Target specificity information is not applicable unless the product is a biological macromolecule (e.g., antibody, enzyme, ligand) with defined targets. No such details are provided for this item.

• Item-specific (Product Data)
  • Target/epitope/clone/isotype: Not specified for this item; refer to CoA/Spec Sheet.

If your intended use involves binding assays or target engagement studies, first confirm chemical identity and then determine binding partners empirically (e.g., SPR, ITC, thermal shift) or via literature once the structure is known.