Trospium(Cas No 47608-32-2) | Aladdin Scientific

Name: Trospium , CAS No.47608-32-2
Brand: Aladdin Scientific
SKU: T668904
Availability: InStock

Specifiche

Sinonimi

Condizioni di conservazione di stoccaggio

Room temperature

Proprietà del prodotto

ALogP

4.4

Nomi e identificatori

Sorrisi canonici

C1CC[N+]2(C1)C3CCC2CC(C3)OC(=O)C(C4=CC=CC=C4)(C5=CC=CC=C5)O

IUPAC Name

[(1R,5S)-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl] 2-hydroxy-2,2-diphenylacetate

InChIKey

OYYDSUSKLWTMMQ-AIZNXBIQSA-N

INCHI

1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?

Isomeri SMILES

C1CC[N+]2(C1)[C@@H]3CC[C@H]2CC(C3)OC(=O)C(C4=CC=CC=C4)(C5=CC=CC=C5)O

Peso molecolare

392.5

Reaxy-Rn

25315389

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=25315389&ln=

Dati avanzati

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Classe Benzene and substituted derivatives
    - Subclass Diphenylmethanes

Kingdom	Organic compounds
Superclass	Benzenoids
Classe	Benzene and substituted derivatives
Subclass	Diphenylmethanes
Intermediate Tree Nodes	Not available
Direct Parent	Diphenylmethanes
Alternative Parents	Piperidines N-alkylpyrrolidines Tetraalkylammonium salts Tertiary alcohols Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Aromatic alcohols Amines Organic cations
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Diphenylmethane - Piperidine - N-alkylpyrrolidine - Pyrrolidine - Quaternary ammonium salt - Tertiary alcohol - Tetraalkylammonium salt - Carboxylic acid ester - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxide - Carbonyl group - Amine - Alcohol - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Aromatic alcohol - Organic nitrogen compound - Organopnictogen compound - Organic salt - Hydrocarbon derivative - Organic cation - Aromatic heteropolycyclic compound
Descrizione	This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
External Descriptors	Not available
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

Struttura 3D

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Meccanismi d'azione

Certificati (CoA, COO, BSE/TSE e tabella di analisi)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Proprietà chimiche e fisiche

Peso molecolare	392.500 g/mol
XLogP3	4.400
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	392.223 Da
Monoisotopic Mass	392.223 Da
Topological Polar Surface Area	46.500 Å²
Heavy Atom Count	29
Formal Charge	1
Complexity	553.000
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

Calcolatori di soluzioni

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Recensioni

Application Protocols

No validated application protocols are supplied for this item. The following general guidance is provided for planning purposes only; adjust to your system and consult the literature.

Preparation of stock solutions (research use)
- Prepare 10–50 mM stocks in water or DMSO depending on solubility of the supplied salt. Filter (0.22 µm) for sterile applications. Store aliquots to avoid repeated freeze–thaw if refrigerated or frozen.
Example assay contexts (non-validated, literature-based)
- Radioligand binding: prepare serial dilutions in binding buffer (e.g., 50 mM HEPES, pH 7.4, with appropriate salts). Incubate with membranes expressing mAChRs and a known radioligand; determine Ki by competition analysis.
- Functional antagonism: preincubate cells expressing mAChRs with compound dilutions in assay buffer; stimulate with agonist and read out downstream signal (Ca2+, cAMP, or impedance). Derive IC50/KB with appropriate models.
Analytical standard use
- Generate calibration curves in matrix-matched solutions for LC–MS; include quality controls at low/mid/high levels. Use stable-isotope internal standards where available.

Note: These are general templates. No product-specific protocols or performance guarantees are implied. For regulated studies, fully validate methods per institutional and regulatory guidance.

Biological Roles

No biological specifications are provided for this item. The following summarizes general, literature-based roles of trospium-class compounds for research context only (not medical claims):

Molecular pharmacology (literature)
- Trospium is a potent, competitive antagonist at muscarinic acetylcholine receptors (mAChRs) in vitro. It interacts with orthosteric binding sites, with affinities that vary by subtype (M1–M5) under assay-specific conditions.
- As a quaternary ammonium, it exhibits limited passive membrane permeability relative to tertiary amines, which influences observed functional responses in cell-based systems and tissue preparations.
Research utility
- Serves as a reference antagonist to dissect cholinergic signaling pathways, characterize receptor subtypes, and benchmark novel ligands in binding and functional assays (e.g., calcium mobilization, cAMP, impedance).
- Tool compound for transporter studies investigating cation transport mechanisms (e.g., OCT family) due to its permanent positive charge.
Biochemical considerations
- Ester functionality is susceptible to hydrolysis by esterases in biological matrices; stability should be evaluated in the relevant medium (buffer, serum, microsomes) and at experimental temperature.
- Protein binding and nonspecific adsorption to plastics/glass can occur; mitigate with appropriate blockers, carrier proteins, or silanized vials.

Note: For any biological use, this product is for research use only. It is not intended for diagnostic or therapeutic applications.

Buffer Applications

Trospium is not a buffering reagent. However, as a cationic, water-preferring small molecule, it is commonly handled in aqueous buffer systems during in vitro studies.

General guidance (research practice)
- Preparation: dissolve in water, saline, or physiologic buffers (e.g., PBS, HEPES) to make intermediate stocks; sterile-filter if sterility is required.
- pH considerations: the quaternary ammonium center is permanently charged; stability is primarily impacted by ester hydrolysis at high pH. Maintain near-neutral or mildly acidic pH for extended incubations.
- Additives: small percentages (≤1–5%) of DMSO or ethanol can help prepare concentrated stocks and improve solubility when needed; verify assay tolerance to organic cosolvents.
- Adsorption: reduce nonspecific binding by using low-binding plastics or glass treated to reduce surface charge; include carrier proteins (e.g., BSA) if compatible with the assay.
Example buffer contexts (non-exhaustive)
- Radioligand binding or fluorescence-based receptor assays: HEPES or Tris-buffered saline, with Mg2+/Ca2+ as required by receptor preparations.
- Transport assays: HEPES-buffered HBSS, iso-osmotic conditions, defined pH.

Always confirm actual solubility/stability of the supplied lot in the chosen buffer. No item-specific buffer recipes are provided in the product data.

Green Alternatives

Trospium is a specific research compound rather than a commodity solvent or reagent with direct greener substitutes. However, greener choices can be made around its handling and use.

Context: The primary environmental footprint arises from solvent selection for dissolution, chromatography, and cleaning, rather than from the compound itself.
Greener handling strategies (general)
- Prefer water or ethanol over chlorinated solvents where feasible for stock solutions and cleaning.
- For LC separations of quaternary ammonium compounds, favor acetonitrile/water or methanol/water systems with volatile buffers (e.g., ammonium formate/acetate) over nonvolatile salts. Avoid ion-pair reagents when not strictly required; if needed, choose more volatile, lower-toxicity options and minimize concentration.
- Scale down assays and purification to reduce solvent consumption; adopt microplate formats and high-efficiency columns.
- Implement solvent recycling and proper waste segregation for aqueous vs. organic streams.
Example comparison (general)
- Ion-pair RP-LC with long-chain sulfonates versus HILIC: HILIC often reduces need for nonvolatile ion-pair reagents and simplifies waste handling, at the cost of method development time and potential sensitivity tradeoffs.
Tradeoffs
- Highly polar cations may require stronger elution modifiers or ion-pairing to achieve retention; greener choices can impact resolution or MS sensitivity. Validate performance and robustness.

Conclusion: Optimize solvent systems and chromatographic modes to balance analytical performance with reduced environmental impact.

Pharmaceutical Uses

No pharmacopeial grade or excipient role is specified for this item. This product is supplied strictly for research use only and is not intended for human or veterinary use, clinical diagnostics, or as an excipient.

General context (literature)
- Trospium is known in the literature as an antimuscarinic small molecule; however, therapeutic discussions are outside the scope of this listing. In a research/manufacturing context, trospium or its salts can serve as reference standards for analytical method development and system suitability testing.
Research/formulation utility
- Analytical reference: suitable as a primary or secondary standard after qualification (purity assignment via qNMR or comparison to certified reference material), for calibration curves in LC–UV or LC–MS.
- Forced-degradation studies: assess stability-indicating methods by challenging with acid/base, oxidation, heat, and light to map degradation pathways (ester hydrolysis, potential oxidative pathways) under controlled, small-scale conditions.
- Salt selection experiments (preformulation research): explore alternative counterions to modulate solubility and hygroscopicity for academic or preclinical formulation research.
Compliance note
- No USP/EP/JP or cGMP status is indicated. If a pharmacopoeial or GMP-compliant standard is required, request a suitable grade and documentation.

All uses must remain within non-clinical, research contexts.

Physical Properties

Item-specific physicochemical specifications have not been provided for this catalog entry.

Item-specific values
- Melting point, boiling point, density, 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/literature guidance for trospium-type quaternary ammonium salts (for planning only; not product specifications)
- Physical form: typically crystalline solids for isolated salts; amorphous forms possible depending on counterion and processing.
- Solubility profile: quaternary ammonium salts are generally highly soluble in water and polar protic solvents (e.g., water, methanol) and poorly soluble in nonpolar media. Solubility can vary substantially with the counterion and hydration state.
- Ionization: permanently charged quaternary ammonium (no acid–base pKa for the cationic center). Apparent distribution between aqueous and organic phases is counterion- and medium-dependent.
- Hygroscopicity: many quaternary ammonium salts exhibit moderate hygroscopicity; store tightly closed to limit water uptake and prevent deliquescence.
- Thermal behavior: decomposition may occur prior to boiling; ester functionality can undergo hydrolysis at elevated temperature or extreme pH. Avoid extended heating in basic media.

Note: For method development and quantitative work (e.g., LC/UV or LC–MS), determine solubility and extinction coefficients empirically with the exact lot and counterion provided.

Quality and Grades

Item-specific grade/purity: Not specified for this item; refer to CoA/Spec Sheet.
Appearance: Not specified for this item; refer to CoA/Spec Sheet.

Interpretation and guidance

Without a stated grade (e.g., AR, HPLC, USP/EP, bioXtra), users should consult the CoA for assay/purity, residual solvents, water content, and analytical profiles (HPLC/GC, NMR). If low-UV background or LC–MS suitability is critical, verify UV cutoff and nonvolatile residue experimentally.
Counterion/form: “Trospium” can be supplied as different salts (e.g., chloride). The exact counterion impacts solubility, hygroscopicity, and chromatographic behavior. Confirm the salt identity and any residual inorganic content on the CoA.
Stabilizers: None are indicated in the product data. If present, stabilizers or anti-caking agents are declared on the CoA. Their presence may affect detection in trace analyses.
Typical analytical controls for quaternary ammonium compounds (general practice)
- Identity: 1H/13C NMR in D2O or MeOD; MS consistent with cation mass; IR with ester C=O band.
- Purity: HPLC with ELSD/UV (consider ion-pair or HILIC methods), assessment of counterion content by ion chromatography, and water by Karl Fischer.
- Residual reagents: monitor for inorganic halides (if non-stoichiometric), unquaternized amine, and hydrolysis products.

Conclusion: Treat the current listing as research-grade unless otherwise noted; request lot-specific documentation for regulated or quantitative applications.

Reaction and Applications

As supplied, Trospium is a small-molecule, quaternary ammonium tropane derivative typically used in research as a tool/standard rather than as a general reagent. Relevant applications include:

Research applications (general; not item-specific claims)
- Reference/benchmark ligand in muscarinic receptor binding assays, functional antagonism studies, and receptor occupancy evaluations in vitro.
- Internal or external standard in analytical methods quantifying trospium in complex matrices (e.g., PK samples in preclinical research), pending suitable validation.
- Counterion-exchange and salt-screening studies evaluating physicochemical properties of quaternary ammonium compounds.
Synthetic context (literature)
- Trospium-like structures arise from esterification of tropane alcohols followed by quaternization (alkylation) of a tertiary amine to give the permanent cation. The final salt is formed via halide or other anion exchange.
- Functional group compatibility: the ester is sensitive to strong bases and nucleophiles; the quaternary ammonium center is stable to moderate acids/bases but can undergo Hofmann-type elimination only in suitably substituted systems (less relevant here due to bicyclic constraints).
Practical tips
- For binding assays, prepare fresh aqueous stocks; avoid high pH to limit ester hydrolysis.
- For LC–MS method development, consider HILIC or ion-pair reversed-phase to retain the cation; volatile ion-pair reagents (e.g., HFBA, TFA alternatives like PFBA) may be evaluated with awareness of ion suppression.

Note: No manufacturer application text was provided; the above expands on common research uses of this compound class.

Reaction Conditions

No item-specific reaction conditions are provided. The following are literature/general conditions relevant to the synthesis and manipulation of trospium-like quaternary ammonium esters; they are not specifications for this product.

Esterification to form the tropane ester
- Conditions: DCC/DMAP (Steglich) in DCM or THF at 0–25°C; or acid chloride in DCM/pyridine, 0–25°C. Monitor for over-acylation or rearrangements on hindered centers.
- Tips: use excess alcohol or acid component judiciously; remove dicyclohexylurea by filtration; minimize base strength to protect the ester from transesterification.
Quaternization (Menshutkin reaction)
- Conditions: tertiary amine + alkyl halide (or other onium-forming electrophile) in MeCN, MeOH, or acetone, 25–60°C; hours to overnight. Counterion can be exchanged post-reaction via ion-exchange resin or metathesis (e.g., chloride ↔ bromide/mesylate).
- Considerations: polar solvents accelerate; avoid strong base. Purify salts by crystallization from alcohol/ether or by preparative HILIC/ion-exchange.
Hydrolysis/stability studies (analytical method development)
- Acidic hydrolysis: dilute HCl, 40–60°C to probe ester lability; basic hydrolysis: NaOH or ammonia at low concentration and controlled temperature for brief periods to map degradation.
- Oxidative stress: H2O2 (low %) in water/methanol at room temp with time-course sampling.
Yields (literature)
- Stepwise yields vary widely (50–90% for esterification on optimized systems; 60–95% for quaternization). Actual outcomes depend on substituents and workup efficiency.

Always validate conditions on small scale and tailor to the exact intermediates and counterions used.

Safety and Handling

Safety information specific to this item (GHS, pictograms, H-statements) is not provided in the product data. Always consult the SDS for authoritative guidance.

Item-specific safety fields
- 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 precautions (quaternary ammonium, ester-containing organic solid)
- PPE: lab coat, nitrile gloves, safety glasses. Use a fume hood to avoid dust/aerosol exposure.
- Incompatibilities: strong bases (risk of ester hydrolysis), strong oxidizers (combustion/oxidation hazard), and strong nucleophiles. Avoid prolonged contact with alkaline aqueous media, especially at elevated temperature.
- Handling: minimize dust generation; use antistatic measures when weighing. For solution prep, add solid slowly to solvent with stirring to avoid localized high concentrations and heat evolution.
- First aid (general): in case of skin/eye contact, rinse with water for at least 15 minutes; if inhaled, move to fresh air; if ingested, rinse mouth. Seek medical attention as needed. Follow institutional protocols and SDS instructions.
- Spill response: avoid raising dust; collect mechanically and wipe with damp disposable towels or adsorbent. Dispose in accordance with local regulations.
Storage note (from product data): store at room temperature. Keep container tightly closed, in a dry place away from incompatible reagents.

Solvent Selection

This item’s exact counterion and form are not specified; solubility will depend on the salt and hydration state. The following guidance reflects typical behavior of trospium-type quaternary ammonium salts and should be verified empirically with the supplied lot.

Polarity class (general): very polar, ionic compound; prefers high dielectric, protic media.
Likely miscibility/solubility trends (literature/general)
- High: water, aqueous buffers (acidic to neutral pH), methanol, ethanol.
- Moderate: polar aprotic solvents with some water (MeCN/H2O, DMSO, DMF); neat DMSO often dissolves salts well for stock solutions.
- Low: nonpolar solvents (hexanes, toluene, ethers) unless using ion-pairing or co-solvent systems.
Practical choices by application
- Bioassays and receptor binding: aqueous buffers (e.g., PBS, HEPES) with small percentages of DMSO or ethanol to aid stock dilution; filter through 0.22 µm.
- Analytical standards: prepare concentrated stocks in water or DMSO, then dilute into mobile phase. For reversed-phase LC, consider ion-pair reagents or HILIC to improve retention.
- Synthesis/derivatization: if manipulation of the free base or neutral derivatives is required, biphasic extraction with ion-exchange or counterion swap may be necessary.
Small comparison (general)
- Water vs. DMSO: water offers biological compatibility; DMSO provides higher solubility ceilings for concentrated stocks but can influence assay readouts. Choose based on assay tolerance and stability.

Always confirm actual solubility for the supplied form; consult the CoA for counterion identity.

Storage and Reconstitution

Storage conditions (item-specific)
- From product data: store at room temperature. Keep tightly closed in a dry, well-ventilated place, protected from moisture and incompatible reagents.
Reconstitution and solution handling (general guidance)
- Solvents: water, buffer (near-neutral pH), or DMSO are typical. Begin with small volumes and gentle stirring to aid dissolution. The exact solubility depends on the supplied counterion; verify with a small test.
- Concentrated stocks: prepare 10–50 mM as appropriate for your application. For aqueous stocks, consider adding 0.02% sodium azide for microbial control if compatible with downstream use, or store refrigerated.
- Filtration: 0.22 µm PVDF or PES filters recommended for sterile applications; avoid nylon if strong adsorption is observed.
- Stability: quaternary ammonium salts are generally stable; the ester moiety is susceptible to hydrolysis under strong basic conditions or elevated temperature. Maintain neutral to mildly acidic pH for long-term aqueous storage.
Aliquoting and freeze–thaw
- If storing solutions ≤4°C or frozen, aliquot to avoid repeated freeze–thaw cycles that can accelerate degradation or concentration changes due to evaporation/adsorption.
Shipping
- Shipped-in conditions are not specified; typical ambient shipment is compatible with room-temperature storage. Verify upon receipt and allow to equilibrate before opening to minimize moisture uptake.

Always refer to the product’s CoA and SDS for lot-specific handling and stability information.

Structure and Identity

Trospium is a quaternary ammonium tropane derivative bearing an ester linkage and a bulky diphenylpropyl moiety. As a permanently charged ammonium species, it is commonly encountered as an inorganic counterion salt (e.g., chloride), though the specific salt form for this item is not specified.

Item-specific identifiers
- CAS: 47608-32-2 (per product data)
- InChIKey: 271182 (as provided; refer to CoA for full identifier)
- PubChem CID: 5284632 (catalog reference)
- 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 features (general/literature description)
- Core bicyclic tropane scaffold (8-azabicyclo[3.2.1]octane) bearing a quaternary nitrogen center.
- Ester functional group linking the tropane alcohol to a tertiary carboxylate fragment.
- Bulky hydrophobic substituent: typically a 3,3-diphenylpropyl-like moiety contributing to high affinity for muscarinic receptor binding sites (in vitro, literature context).
- Permanent positive charge at nitrogen (intrinsic to quaternary ammonium), no acid–base protonation equilibria at the cationic center.
2D structure (described)
- A bicyclic ring system containing a bridgehead quaternary ammonium nitrogen; one bridge bears an ester substituent terminating in a tertiary carbon bound to two phenyl rings. The cationic center is stereodefined on the tropane framework (literature), and the phenyl rings are para to the backbone, providing a lipophilic “handle” juxtaposed to the polar ammonium–ester region.

Synthetic Utility

Although Trospium is primarily a tool compound/standard rather than a general reagent, its structure illustrates several synthetic themes relevant to medicinal and synthetic chemistry:

Functional group features
- Quaternary ammonium cation on a bridged tropane scaffold (rigid, conformationally restricted amine center).
- An ester linkage connecting the tropane alcohol to a tertiary carboxyl center bearing two aryl substituents.
Retrosynthetic disconnections (literature concepts)
- Ester bond formation: disconnect to a tropane alcohol and a hindered carboxylic acid (or acid chloride/activated ester). Use Steglich esterification or acid chloride conditions mindful of the tertiary environment.
- Quaternization: disconnect the quaternary ammonium center to a tertiary amine intermediate, followed by alkyl halide-mediated quaternization or Menshutkin reaction; final counterion introduced by salt metathesis if needed.
- Aryl substituent installation: build the 3,3-diphenylpropyl fragment via Friedel–Crafts alkylation, Grignard/addition–elimination, or benzylic substitution strategies, then couple to the acid.
Transformation opportunities on the scaffold
- Counterion exchange to tune solubility and crystallinity.
- Ester modifications: hydrolysis to the acid/alcohol for SAR or prodrug studies; transesterification to alter lipophilicity.
- Aromatic substitutions for analog generation (e.g., para substituents) while retaining the tropane–ester pharmacophore.
Analytical implications
- Permanent charge facilitates MS detection (positive ESI), while high polarity challenges reversed-phase retention; consider HILIC or ion-pair methods for characterization.

Target Specificity

This section is typically applicable to biologics (antibodies, enzymes) with defined targets. For Trospium, a small-molecule tool compound, no item-specific target specificity data (e.g., subtype selectivity, Kd/IC50) is provided in the product data.

General literature note
- Trospium is described as an antagonist at muscarinic acetylcholine receptors (M1–M5) in vitro, with subtype affinities dependent on assay conditions and expression systems. Exact constants vary across studies and are not specified for this item.

For lot-specific or assay-specific binding data, consult the literature or generate in-house under your experimental conditions.

Domande frequenti

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 47608-32-2, the molecular formula is C25H30NO3?, and the molecular weight is 392.5 g/mol. InChIKey OYYDSUSKLWTMMQ-AIZNXBIQSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.

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