ME-143 - ≥98% , CAS No.852536-39-1

CAS: 852536-39-1 Cat. No.: M1020350 PubChem CID: 11151778

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥98%

Nomi e identificatori

• Sorrisi canonici: C1C(C(C2=C(O1)C=C(C=C2)O)C3=CC=C(C=C3)O)C4=CC=C(C=C4)O
• IUPAC Name: 3,4-bis(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-ol
• InChIKey: VXHSDGZMRLGSEJ-UHFFFAOYSA-N
• INCHI: 1S/C21H18O4/c22-15-5-1-13(2-6-15)19-12-25-20-11-17(24)9-10-18(20)21(19)14-3-7-16(23)8-4-14/h1-11,19,21-24H,12H2
• Isomeri SMILES: C1C(C(C2=C(O1)C=C(C=C2)O)C3=CC=C(C=C3)O)C4=CC=C(C=C4)O
• PubChem CID: 11151778
• Termini MeSH: ME-143

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Isoflavonoids
      • Subclass Isoflavans

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Isoflavonoids
• Subclass: Isoflavans
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoflavanols
• Alternative Parents: Hydroxyisoflavonoids Neoflavans Stilbenes 1-benzopyrans Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Oxacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hydroxyisoflavonoid - Isoflavanol - Neoflavonoid skeleton - Neoflavan - Stilbene - 1-benzopyran - Benzopyran - Chromane - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Oxacycle - Organoheterocyclic compound - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as isoflavanols. These are polycyclic compounds containing a hydroxylated isoflavan skeleton.
• 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: 334.400 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 334.121 Da
• Monoisotopic Mass: 334.121 Da
• Topological Polar Surface Area: 69.900 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 426.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• 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 or protocols are provided for this item in the Product Data.

General guidance for small-molecule screening stocks (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. Aliquot into amber vials or plates to avoid repeated freeze–thaw.
• Plate handling: equilibrate sealed plates to room temperature before opening to minimize condensation. Use low-binding tips/tubes to reduce adsorption losses for hydrophobic compounds.
• Dilution into assays: add compound last to minimize precipitation; keep final DMSO typically ≤1–2% v/v unless validated.

For any bioassay, validate concentration ranges, exposure times, and vehicle controls independently.

Biological Roles

• No biological function, target class, or pathway information is provided for ME-143 in the Product Data. Without a verified structure, no assertions can be made about target engagement, metabolism, or MOA.

General guidance for screening compounds (non–item-specific)

• Treat as a tool candidate pending target identification. Apply orthogonal assays to confirm activity and assess colloidal aggregation (e.g., detergent controls, dynamic light scattering) to avoid artifact signals.
• ADME/physicochemical profiling should be deferred until the structure and purity are confirmed. Initial triage may include solubility at pH 2/7.4, chemical stability in PBS, and microsomal stability if appropriate for your research context.
• Off-target risks such as redox cycling, PAINS motifs, or chelation cannot be assessed without structure. Employ PAINS/REOS filters after the structure is verified.

This product is designated For research use only and is not intended for diagnostic, therapeutic, or clinical applications.

Buffer Applications

This product is a small-molecule library compound and is not a buffering reagent. No pKa or buffering range is provided.

• If aqueous assay use is intended, prepare DMSO or ethanol stocks and dilute into a validated buffer system (e.g., PBS, HEPES, Tris) while monitoring for precipitation.
• Select buffer species and pH to support your biological assay; ME-143 itself does not provide buffering capacity based on the information provided here.

Green Alternatives

Specific environmental, health, and safety (EHS) attributes of ME-143 are not disclosed here. Green chemistry considerations will therefore focus on solvent and process choices when handling unknown small molecules.

• Prefer greener dissolution media when feasible: water, ethanol, or 2-propanol over amide solvents. Where high solvency is needed, consider propylene carbonate or Cyrene as substitutes for DMF/NMP if compatible with assays.
• Minimize DMSO usage by preparing higher-concentration master stocks and aliquoting to reduce waste; validate final assay tolerance for lower DMSO percentages.
• Use microscale screening formats (384/1536-well) to reduce material and solvent consumption.
• Choose energy-efficient conditions: room-temperature assays and ambient-pressure operations where compatible with stability.

Illustrative comparison (general)

• DMSO: excellent solvency; moderate EHS profile; common in assays but not readily biodegradable.
• Ethanol: renewable, low toxicity, but limited solvency for highly lipophilic solids.
• Propylene carbonate: non-volatile, good polarity; may be viscous and less assay-standardized.

Implement LC methods with aqueous-rich mobile phases when possible (≥70% water) and avoid halogenated solvents in workups unless required.

Pharmaceutical Uses

• No pharmacopeial grade, excipient role, or formulation status is provided for ME-143. It is supplied for research use only.

General notes (non–item-specific)

• Library compounds can serve as reference materials for analytical method development or as internal standards after suitability is verified, but they are not qualified for human or veterinary use.
• If formulation-like studies are conducted (e.g., for in vitro delivery), document the solvent system, cosolvents, and any surfactants. Confirm stability and absence of particulates by light scattering or microscopy.

Physical Properties

Item-specific physicochemical data are not provided in the Product Data.

• Appearance: Not specified for this item; refer to CoA/Spec Sheet.
• Melting point (literature/computed): Not available here. Consult primary databases or the CoA/SDS for the exact lot.
• Boiling point (literature): Not available here.
• Density (literature): Not available here.
• LogP, pKa (literature/computed): Not available here.
• Refractive index (literature): Not applicable/unknown (typically for liquids; many library compounds are solids).
• Solubility: Not specified for this item; refer to CoA/Spec Sheet.

Practical guidance (general, non–item-specific)

• For unknown small molecules in screening collections, initial dissolution trials commonly use anhydrous DMSO (10–50 mg/mL stock), followed by dilution into assay buffers or media. If precipitation occurs on dilution, introduce a cosolvent (≤1–2% v/v DMSO or EtOH in the final system) and warm to 25–37 °C with gentle mixing.
• If the compound is poorly soluble in DMSO, try DMF, NMP, or mixed solvent systems (DMSO:PEG400:water, 1:1:2) as pre-stocks, then stepwise dilution into the target matrix.
• Hygroscopicity, polymorphism, and hydrate/solvate formation can affect measured properties; verify against the lot-specific CoA.

All numeric specifications for this item are Not specified; defer to CoA/Spec Sheet.

Quality and Grades

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

Interpretation and guidance

• Compound-library items are commonly supplied at research grade, emphasizing identity confirmation (e.g., NMR/LC–MS) over pharmacopeial attributes. In the absence of a stated assay, rely on the CoA for lot-specific purity (e.g., HPLC area %, residual solvents, and water by KF if available).
• Chromatographic purity vs. potency: an HPLC area % does not equal assay-on-anhydrous basis. Where relevant, request quantitative NMR (qNMR) or elemental analysis to support mass-balance accounting.
• Residual metals, peroxides, stabilizers, and UV cutoffs: Not specified for this item; refer to CoA/Spec Sheet. If trace metals could interfere with your assays (e.g., metalloenzyme screens), request an ICP-MS report or pre-treat using metal scavengers.
• If the item is provided with stabilizers or as a particular salt/hydrate form, those details will appear on the CoA and may affect mass calculations and solubility; none are specified here.
• Documentation best practices: archive the CoA, SDS, and any spectral files (1H/13C NMR, HRMS, LC–MS chromatograms) alongside your internal vial ID for traceability.

Reaction and Applications

Manufacturer application text was not provided for this entry. Without a disclosed structure or functional groups, specific synthetic or mechanistic uses cannot be assigned to ME-143.

General research applications for library small molecules

• Tool and screening use: inclusion in hit-finding campaigns (biochemical, cellular, phenotypic). Employed to probe structure–activity relationships once the chemotype and targets are identified by the user’s project.
• Analytical reference: may be used as a retention-time or MS reference standard in internal methods development after identity is verified.
• Derivatization potential: if reactive handles are present (unknown here), users may develop analogs for SAR or attach linkers for affinity probes after confirming the scaffold.

Practical tips

• Confirm identity and purity by LC–MS and 1H NMR prior to screening to avoid false positives caused by impurities or degradation.
• If instability is suspected (e.g., hydrolysis/oxidation), run stability-indicating LC at assay-relevant pH and temperature. Store working solutions in amber vials, minimize headspace oxygen, and consider inert atmosphere for susceptible chemotypes (unknown here).
• Register all assay conditions (solvent %, plate material, exposure time) to facilitate later reproducibility and troubleshooting.

Reaction Conditions

Item-specific reaction behavior and optimal conditions are not available because the structure and functional groups are not provided.

General considerations if ME-143 is used in synthesis after structure verification

• Solvents: choose based on functional groups (e.g., polar aprotic for couplings; alcoholic solvents for solvolysis/transesterification). Start with dry, oxygen-free media for air/moisture-sensitive transformations.
• Temperature: begin at ambient; escalate only as needed. Monitor by TLC/LC–MS. Where thermal stability is unknown, perform a small-scale DSC/TGA screen or heat stepwise.
• Catalysts/bases/acids: select according to mapped reactivity (e.g., Pd catalysts for cross-coupling if aryl halides present; HATU/EDC for amide formation if carboxylates/amines present). Avoid strong bases/acids until stability is known.
• Yields: literature expectations cannot be provided for an unspecified scaffold; establish through small-scale scouting experiments.

All specific conditions must be developed empirically once the chemotype is confirmed.

Safety and Handling

GHS/SDS information for this specific item has not been provided.

• Signal word: Not specified for this item; refer to SDS.
• Hazard statements (H-codes): Not specified for this item; refer to SDS.
• Pictograms: Not specified for this item; refer to SDS.
• GHS classification: Not specified for this item; refer to SDS.

General laboratory precautions for small-molecule screening compounds

• Handle in a chemical fume hood with appropriate PPE: lab coat, safety glasses, and solvent-resistant gloves (e.g., nitrile). Avoid inhalation of dusts/aerosols and contact with skin or eyes.
• Avoid incompatible reagents until specific functional groups are known. As a conservative default, segregate from strong oxidizers, strong acids/bases, and reducing agents. Do not heat the solid/liquid above necessary temperatures until thermal stability is confirmed by TGA/DSC or SDS guidance.
• If supplied as a dry powder, minimize dust formation; if in DMSO, prevent skin contact since DMSO enhances dermal absorption of solutes.
• First aid (overview; defer to SDS): eye/skin contact—rinse with water for 15 minutes; inhalation—move to fresh air; ingestion—rinse mouth, seek medical advice. Provide the SDS to medical personnel.
• Waste: collect solutions and contaminated disposables as organic chemical waste per institutional/EHS procedures.

Authoritative safety guidance must come from the item-specific SDS.

Solvent Selection

Item-specific solubility/miscibility are not provided.

General solvent strategy for small-molecule library compounds

• Primary solvent for stocks: anhydrous DMSO due to broad solvency and assay compatibility. Prepare concentrated stocks (e.g., 10–50 mM) and aliquot to minimize freeze–thaw and water pickup.
• Alternatives when DMSO is unsuitable: DMF or NMP for difficult solutes; ethanol or isopropanol for more lipophilic but neutral compounds; aqueous cosolvent blends (DMSO:water, EtOH:water) with surfactants (0.01–0.05% Tween-20) for kinetic solubilization.
• Aqueous work: pre-wet with a small volume of organic solvent before dilution into buffer to avoid precipitation. Maintain final organic content typically ≤1–2% v/v in biochemical assays unless validated otherwise.
• Volatile organic media for synthetic use: if the compound is to be used as a building block (structure unknown here), common media include acetonitrile, THF, toluene, or DMAc; verify compatibility once functional groups are known.

Decision tips

• Start with a small solubility screen at 25 °C: DMSO, DMF, MeOH, MeCN, PBS (pH 7.4), and culture medium. Quantify by UV/LC.
• For hygroscopic solids, rapidly weigh and dissolve to limit hydration. For salts vs. free bases/acids, pH-dependent solubility may differ dramatically—confirm the form on the CoA.

Storage and Reconstitution

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

General best practices (non–item-specific)

• Store tightly closed in a dry place, protected from light. If supplied in solution (e.g., DMSO), keep in amber containers and minimize headspace.
• For long-term archiving of DMSO stocks, consider −20 to −30 °C storage in sealed, inerted vials; thaw only once. Solid material can often be stored at ambient if stable; verify hygroscopicity and stability from the CoA/SDS.

Reconstitution guidance (general)

• For screening use, dissolve in anhydrous DMSO to prepare a 10–50 mM master stock. If insoluble, warm gently (≤37 °C) and/or apply brief sonication. Do not exceed temperatures that could risk degradation without stability data.
• Upon dilution into aqueous buffers, watch for haze/precipitation; adjust organic content or add surfactant as needed.

All item-specific instructions, including any stabilizers or special precautions, are Not specified for this item; refer to CoA/Spec Sheet.

Structure and Identity

• Item name: ME-143 (SKU: M1020350)
• CAS: 852536-39-1 (unique registry identifier for this small molecule)
• PubChem CID: 11151778
• InChIKey: 390905 (as provided in Product Data; this appears non-standard/truncated for an InChIKey. Verify against the 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 description

• Item-specific structural features cannot be summarized because no structural string (SMILES/InChI) or depiction has been provided. Refer to the CoA/SDS for definitive identifiers.

Context notes (general)

• ME-143 is listed in a “small molecules and compound library” category, indicating it is intended as a screening/tool compound rather than a bulk reagent. Without structure, no claims can be made about functional groups, ring systems, or stereochemistry.
• For internal registration in ELNs/LIMS, use the CAS and CID provided here until a verified structure record is obtained from the CoA.

Synthetic Utility

Without a disclosed structure or functional groups, ME-143 cannot be positioned as a synthetic reagent or building block.

General guidance

• If users intend to derivatize ME-143, first confirm the scaffold by NMR/HRMS and determine reactive handles (e.g., halides, anilines, phenols, carboxylates). Standard transformations—amide coupling, Suzuki–Miyaura cross-coupling, Buchwald–Hartwig amination, nucleophilic aromatic substitution—may be applicable depending on the chemotype.
• Establish protecting-group strategy and chemoselectivity only after functional group mapping. Record all reaction conditions and analytical data for reproducibility.

As supplied, the product is best treated as a screening compound rather than a general-purpose reagent.

Target Specificity

No target, enzyme, receptor, or pathway specificity is provided for this item. Without structure or internal validation data, ME-143 should be treated as target-agnostic for screening purposes.

Only item-specific validation data from the supplier or from the user’s laboratory should be used to assert specificity.