LE 300 - ≥98%(HPLC) , CAS No.274694-98-3

CAS: 274694-98-3 Cat. No.: L287840 Formule: C₂₀H₂₂N₂ Poids moléculaire: 290.41

GRADE & PURITY ≥98%(HPLC)

Synonyms

NCGC00015614-03 | HMS3262K19 | LE 300, solid | MLS002153328 | BDBM50088341 | NCGC00015614-04 | NCGC00261384-01 | HMS2233O19 | SDCCGSBI-0050677.P002 | 11-methyl-11,21-diazatetracyclo[12.7.0.0^{3,8}.0^{15,20}]henicosa-1(14),3(8),4,6,15,17,19-heptaene | 7-me

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonymes

NCGC00015614-03 | HMS3262K19 | LE 300, solid | MLS002153328 | BDBM50088341 | NCGC00015614-04 | NCGC00261384-01 | HMS2233O19 | SDCCGSBI-0050677.P002 | 11-methyl-11,21-diazatetracyclo[12.7.0.0^{3,8}.0^{15,20}]henicosa-1(14),3(8),4,6,15,17,19-heptaene | 7-me

Spécifications et pureté

≥98%(HPLC)

Mécanismes biochimiques et physiologiques

Potent and selective dopamine D1receptor antagonist (Kivalues are 0.08 - 1.9 nM and 6 - 45 nM for D1and D2receptors respectively). Also displays moderate affinity for the 5-HT2Areceptor (Ki= 20 nM). Activein vivo.

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Type d'action

ANTAGONIST

Pureté

≥98%(HPLC)

Noms et identifiants

Sourires canoniques

CN1CCC2=CC=CC=C2CC3=C(CC1)C4=CC=CC=C4N3

IUPAC Name

11-methyl-11,21-diazatetracyclo[12.7.0.03,8.015,20]henicosa-1(14),3,5,7,15,17,19-heptaene

InChIKey

YEWGIGCYIAMFMA-UHFFFAOYSA-N

INCHI

1S/C20H22N2/c1-22-12-10-15-6-2-3-7-16(15)14-20-18(11-13-22)17-8-4-5-9-19(17)21-20/h2-9,21H,10-14H2,1H3

Isomères SMILES

CN1CCC2=CC=CC=C2CC3=C(CC1)C4=CC=CC=C4N3

Poids moléculaire

290.41

Reaxy-Rn

8638009

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8638009&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 3-alkylindoles
• Alternative Parents: Aralkylamines Benzenoids Pyrroles Heteroaromatic compounds Trialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-alkylindole - Aralkylamine - Benzenoid - Heteroaromatic compound - Pyrrole - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 3-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 3-position.
• 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

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DRD1 Tclin D(1A) dopamine receptor (9 Activities)

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DRD2 Tclin D(2) dopamine receptor (7 Activities)

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DRD3 Tclin D(3) dopamine receptor (3 Activities)

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Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Solvent:1eq. HCl, Max Conc. mg/mL: 14.52, Max Conc. mM: 50; Solvent:DMSO, Max Conc. mg/mL: 29.04, Max Conc. mM: 100
• Poids moléculaire: 290.400 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 290.178 Da
• Monoisotopic Mass: 290.178 Da
• Topological Polar Surface Area: 19.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 369.000
• 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 applications or validated protocols are provided in the Product Data for this item.

• General considerations (non-prescriptive)
  • Compound handling: Equilibrate to room temperature before opening to avoid condensation. Weigh quickly, cap promptly, and return to -20°C.
  • Stock preparation: Dissolve in anhydrous DMSO; vortex/sonicate briefly if needed. Verify concentration by UV or LC where appropriate.
  • Assay setup: Use serial dilutions from a master stock; keep vehicle percentage constant across all samples; include vehicle-only controls.
  • Data integrity: Check for solubility limits and assay interference; employ orthogonal readouts and counterscreens.

For step-by-step, parameterized protocols (e.g., specific concentrations, incubation times), consult your internal SOPs or peer‑reviewed literature tailored to your assay and confirm compatibility with this compound.

Biological Roles

Item-specific biological targets, mechanisms, or pathways for this catalog entry are not provided in the Product Data and should be obtained from primary literature using the CAS (274694-98-3) or CID (4350931), then verified against the purchased lot.

• What can be reasonably stated (general)

  • As a small-molecule research compound, LE 300 may be employed as a test article in biochemical, cellular, or biophysical assays to interrogate pathways of interest in a non-clinical research setting.
  • Typical uses include establishing structure–activity relationships, evaluating potency/selectivity profiles, and benchmarking assay performance.

• Good practices to avoid misannotation

  • Confirm the exact salt form and stereochemistry used in literature reports before inferring biological potency or selectivity.
  • Be cautious of off-target effects and assay artifacts (e.g., PAINS liability, fluorescence interference, redox cycling); run orthogonal assays and counterscreens.
  • Document vehicle percentage, protein content of media/buffer, and adsorption to plastics, as these factors can change apparent activity.

No clinical, diagnostic, or therapeutic use is implied. For authoritative biological role assignments, consult peer‑reviewed sources and annotate your ELN with DOIs/PMIDs.

Buffer Applications

This item is not a buffer reagent. However, it is often used in buffers as a test article for biochemical or cellular assays. The key considerations are vehicle compatibility and maintaining consistent conditions across controls.

• Vehicle and buffer compatibility (general)

  • Prepare a concentrated DMSO stock; dilute into assay buffer (e.g., phosphate- or HEPES-based) keeping the final DMSO identical across all wells or samples.
  • Include inert protein (e.g., 0.01–0.1% BSA) or mild nonionic surfactant (e.g., 0.01% Tween-20) when appropriate to reduce nonspecific adsorption; confirm no assay interference.
  • Monitor for precipitation or turbidity after dilution; adjust dilution order, temperature, or co-solvent if needed.

• Practical notes

  • Record the final solvent percentage and osmolarity; both can shift apparent potency.
  • Filter sterilize only if recovery is acceptable; test a small aliquot first.

Item-specific buffer system recommendations, pH ranges, and recipes are not provided; tailor to your assay chemistry and validate empirically.

Green Alternatives

While LE 300 is a discrete small molecule (not a process solvent or reagent), greener practices focus on solvent choice and waste minimization during handling and assay preparation.

• Greener solvent choices (general guidance)

  • Prefer DMSO or aqueous buffers over high-toxicity dipolar aprotic solvents (e.g., NMP) for stock/working solutions when compatible with the compound and assay.
  • For LC method development, consider water–acetonitrile systems over water–methanol if energy/water footprint warrants, or vice versa considering toxicity and disposal policies; evaluate both.

• Practical green lab tips

  • Prepare higher-concentration master stocks to reduce solvent volume across screens.
  • Use miniaturized assay formats (384/1536-well) to cut solvent and compound use.
  • Consolidate waste streams and adopt solvent recovery when feasible.

• Illustrative comparison (general)

  • Option: DMSO stocks diluted into aqueous buffer
    • Pros: Lower toxicity profile; broadly compatible; minimal VOC emissions
    • Cons: Possible solubility/aggregation limits; DMSO can affect some assays
  • Option: DMF/EtOH stocks
    • Pros: May enhance solubility for certain chemotypes
    • Cons: Higher worker exposure concerns (DMF), flammability (EtOH); potential assay interference

Always confirm that “greener” substitutions do not compromise data quality or compound stability.

Pharmaceutical Uses

No pharmacopeial status, excipient role, or manufacturing specification is provided for this item. This product is supplied strictly for research use and is not intended for human or veterinary applications.

• Research-oriented pharmaceutical context (general)

  • May serve as a reference standard in analytical method development (e.g., LC-MS), forced-degradation studies, or recovery experiments within preclinical research labs.
  • Can be used as a tool compound in non-clinical studies to explore structure–property relationships.

• Compliance notes

  • Not GMP-qualified; no claims of suitability for clinical use.
  • If you require GMP, compendial, or ICH-stability documentation, contact us for availability or custom services.

Item-specific pharmacopeial listings, impurity profiles, and compendial tests: Not specified for this item; refer to CoA/Spec Sheet.

Physical Properties

Item-specific physicochemical specifications were not provided for this product.

• Item-specific facts (from 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.

• Literature/computed properties

  • Boiling point, melting point, density, refractive index, logP/logD, pKa, UV-Vis maxima: Not compiled here; consult primary literature or PubChem (CID 4350931) and verify against the delivered lot’s CoA.

• Practical solubility guidance (general)

  • Small-molecule screening compounds are typically prepared as concentrated stock solutions in anhydrous DMSO (e.g., 10–50 mM), then diluted into assay buffer. Actual solubility limits must be verified experimentally for each lot.
  • If precipitation is observed upon aqueous dilution, consider increasing dilution temperature slightly, using co-solvent cosurfactant (≤0.5–1% v/v DMF, ethanol, or PEG-400), or lowering final stock concentration. Always maintain consistent vehicle controls.

• Hygroscopicity/volatility

  • Not specified for this item; refer to CoA/Spec Sheet. Handle quickly at ambient and promptly return to -20°C storage to minimize moisture uptake and degradation.

• Notes

  • Do not treat literature values as product specifications. Use the item’s CoA for acceptance criteria.

Quality and Grades

• Item-specific facts (from Product Data)

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

• General guidance on grades for screening compounds

  • Research-grade small molecules for screening are typically supplied at high chemical purity (often ≥95% by HPLC/LC-MS), but exact thresholds and tested attributes (e.g., residual solvents, water content, counter-ions, polymorph) must be confirmed on the CoA for the specific lot.
  • When using in quantitative biology or as an analytical reference, review:
    • Chromatographic purity and assay method (HPLC/UPLC conditions, detection wavelength).
    • Identity confirmation (MS, NMR, HRMS) and salt form.
    • Residual solvent profile and water (KF) if relevant to mass-balance and stability.

• Stabilizers and form

  • Stabilizers, if any, and the supplied physical form (free base vs. salt; amorphous vs. crystalline) are not specified for this item; refer to CoA/Spec Sheet.

• Best practices

  • Record the lot number and attach the CoA to your ELN entry.
  • If conducting SAR, procure material from a single lot or re-qualify across lots.
  • For long experiments, pre-aliquot to minimize freeze–thaw and moisture exposure; verify purity post-use for critical data packages.

Reaction and Applications

This product is cataloged as a discrete screening small molecule, not primarily as a synthetic reagent. Therefore, classical synthetic “reaction applications” (e.g., coupling reagent, base, catalyst) do not typically apply.

• Research applications (general, non-clinical)

  • Chemical biology and phenotypic/target-based screening as a test article or control material.
  • Assay development and validation (e.g., establishing dynamic range, benchmarking detection limits) when used as a characterized small-molecule probe candidate.
  • Analytical reference standard for method development (HPLC/UPLC/LC-MS), stability-indicating assays, and recovery studies.

• Practical tips

  • Qualify stock stability at room temperature and 4°C over typical assay setup times; monitor by LC.
  • Confirm absence of interference with assay readouts (fluorescence/absorbance quenching, aggregation, redox cycling) by appropriate counterscreens.
  • Use serial dilution from a master DMSO stock to minimize cumulative pipetting error; include vehicle controls at identical DMSO content.

If you intend to use the material in synthesis (e.g., as a reference intermediate), treat it as a standard organic substrate: verify functional groups, test solubility, and optimize conditions by microscale scouting. No specific named-reaction utility is claimed for this item.

Reaction Conditions

Not typically applicable. LE 300 is supplied as a discrete screening compound rather than a reagent or catalyst.

• If employing in assay preparation (general, non-reaction use)

  • Stock solution: Prepare in anhydrous DMSO after confirming solubility; store aliquots at -20°C.
  • Working solution: Dilute into the appropriate assay buffer while maintaining consistent vehicle percentage.

• If repurposed as a synthetic substrate (only after confirming structure)

  • Solvent, temperature, catalysts, bases/acids, and times must be optimized empirically according to the verified functional groups.
  • Literature values for reaction conditions are not provided here; consult primary sources after confirming the exact structure via CAS/CID and CoA.

Expected yields, selectivity, or kinetics are not stated due to lack of item-specific structural and reactivity data.

Safety and Handling

Safety information specific to this item is incomplete in the Product Data and must be taken from the SDS for the shipped lot.

• Item-specific facts (from Product Data)

  • GHS signal word, hazard statements (H-phrases), pictograms, and classification: Not specified for this item; refer to SDS.
  • Storage conditions: Store at -20°C.
  • Shipping: Ice chest + ice pads.

• General laboratory precautions (not a substitute for SDS)

  • Wear appropriate PPE: lab coat, safety glasses, and nitrile gloves. Work in a fume hood when weighing, dissolving, or aliquoting powders/solids.
  • Avoid inhalation of dust or aerosols. Prevent skin/eye contact. Wash thoroughly after handling.
  • Avoid incompatible materials until known (strong oxidizers/reductants, strong acids/bases may risk degradation for many organics). Segregate from food/feed and pharmaceuticals.

• First-aid overview (general)

  • Inhalation: Move to fresh air; seek medical attention if symptoms persist.
  • Skin: Wash with soap and water; remove contaminated clothing.
  • Eyes: Rinse cautiously with water for several minutes; remove contact lenses if present and easy to do; seek medical advice if irritation persists.
  • Ingestion: Rinse mouth; do not induce vomiting; seek medical advice.

• Environmental and waste

  • Collect waste as halogenated or non-halogenated organic waste per your SDS guidance and institutional policy. Do not release to drains.

Always defer to the product SDS and institutional EHS procedures for authoritative safety controls and emergency measures.

Solvent Selection

Because this is a small-molecule screening compound with unspecified intrinsic solubility, solvent choice should be validated empirically while following common practices for discovery chemistry and assay biology.

• Practical default strategy (general)

  • Prepare a concentrated stock in anhydrous DMSO (e.g., 10–50 mM) after confirming solubility visually and by LC at intended concentration.
  • For working solutions, dilute into assay buffer maintaining a consistent final DMSO content (commonly 0.1–1% v/v) across all wells, including vehicle controls.

• Alternative solvents/co-solvents (evaluate case-by-case)

  • DMF, ethanol, methanol, PEG-400, or 10–20% hydroxypropyl-β-cyclodextrin in buffer can help for poorly soluble chemotypes. Confirm lack of assay interference.

• Considerations

  • Avoid adsorption losses by using low-binding labware for lipophilic compounds.
  • Check for light sensitivity; if suspected, use amber vials and minimize exposure.
  • Filter-sterilize aqueous working solutions only if compound is stable and not strongly adsorptive to membranes; test recovery.

• Selection guidance table (general)

  • Goal: High-concentration stock for screening
    • Preferred: DMSO (anhydrous)
  • Goal: In vivo-like buffer compatibility (non-clinical research)
    • Preferred: Aqueous buffer with minimal DMSO; consider solubilizers as needed
  • Goal: Analytical reference solution
    • Preferred: Acetonitrile or methanol with 0.1% formic acid (LC-MS), if compound is stable

Verify all solvent choices against the compound’s actual stability profile from CoA/SDS and small-scale tests.

Storage and Reconstitution

• Item-specific facts (from Product Data)

  • Storage Conditions: Store at -20°C.
  • Shipped In: Ice chest + ice pads.

• Storage guidance (general best practices)

  • Keep container tightly closed in a dry, inert atmosphere. If supplied as a solid, protect from moisture and light as appropriate; if supplied in solution, confirm solvent and stabilizer information on the label/CoA.
  • Minimize freeze–thaw cycles by preparing single-use aliquots. Allow vials to equilibrate to room temperature before opening to prevent condensation.
  • Record the open date and track cumulative time at ambient conditions.

• Reconstitution (general)

  • Preferred solvent: Anhydrous DMSO is commonly used for small-molecule screening stocks. Actual solvent choice and achievable concentration must be verified experimentally for this item.
  • After dissolution: Mix thoroughly (vortex/brief sonication) and visually confirm clarity. If necessary, pass through a low-bind syringe filter after confirming acceptable recovery.
  • Working solutions: Dilute into assay buffer maintaining constant vehicle percentage. Use freshly prepared working solutions when possible.

• Stability

  • Long-term stability, solution stability, and light sensitivity: Not specified for this item; refer to CoA/Spec Sheet and SDS. Conduct small-scale stability checks by LC/UPLC for critical applications.

For research use only.

Structure and Identity

Brief overview: LE 300 is listed in our catalog as a discrete small-molecule screening compound. Detailed structural identifiers for this specific catalog item are incomplete in the provided Product Data and should be confirmed against the current CoA/SDS and authoritative databases by CAS or CID.

• Item-specific facts (from Product Data)

  • SKU: L287840
  • Product Name: LE 300
  • CAS: 274694-98-3
  • PubChem CID: 4350931
  • InChIKey: 435503 (note: this value is not in standard InChIKey format; verify against CoA/Spec Sheet)
  • 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 (general guidance)

  • The 2D structure, functional groups, ring systems, and stereochemistry are not specified for this catalog record. Retrieve these from an authoritative source using the CAS (274694-98-3) or CID (4350931), and verify they match the supplied lot’s CoA.

• Best practice

  • Cross-check identifiers (CAS ↔ CID ↔ InChIKey ↔ SMILES) before informatics use, docking, or registration to avoid mismatches.
  • If using for SAR or screening, archive the exact structural file (SDF/MOL/SMI) from a trusted source and link it to the received lot number.

Synthetic Utility

This product is offered as a finished small molecule for research screening and reference use rather than as a building block or reagent.

• General guidance if repurposed in synthesis

  • Treat as a standard organic substrate: establish identity and purity, determine functional group tolerance, and develop conditions based on its actual structure (obtain SMILES/SDF from an authoritative source via CAS/CID).
  • If derivatization is desired (e.g., for probe development), map potential reactive handles (heteroatoms, halogens, activated rings) once the exact structure is confirmed.

• Typical transformations (hypothesis-driven; verify against the true structure before use)

  • Functional group interconversions, protecting-group manipulations, or linker attachment for bioconjugation may be feasible depending on the confirmed scaffold.

No specific named-reaction roles are claimed for this catalog item due to absent structural detail in the provided Product Data.

Target Specificity

Target specificity information (e.g., protein target, pathway, binding constants, species selectivity) is not provided in the Product Data for this item.

• Item-specific facts

  • None reported; Not specified for this item—consult primary literature by CAS 274694-98-3 or CID 4350931 and verify alignment with the supplied lot.

• Guidance

  • If used as a probe, document target annotations with DOIs/PMIDs and include assay conditions (buffer, temperature, cofactors) since apparent potency can vary substantially with conditions.

No claims of biological target specificity are made by the catalog entry.