SKF 89748 - Moligand™ , Agonist of α 1D-adrenoceptor, CAS No.81998-18-7, Agonist of α 1D-adrenoceptor

CAS: 81998-18-7 Cat. No.: S613612 PubChem CID: 128805

GRADE & PURITY Moligand™

Synonyms

SCHEMBL8989387 | 8-methoxy-5-(methylsulfanyl)-1,2,3,4-tetrahydronaphthalen-2-amine | 8-Methoxy-5-(methylthio)-2-tetralinamine | GTPL511 | DTXSID101006696 | Skf 89748 | SK&F-89748 | YCSXMTWSPWKFIE-UHFFFAOYSA-N | AKOS040749509 | Q27088815 | 8-methoxy-5-meth

Storage

Room temperature

Specifications

Sinónimos

SCHEMBL8989387 | 8-methoxy-5-(methylsulfanyl)-1,2,3,4-tetrahydronaphthalen-2-amine | 8-Methoxy-5-(methylthio)-2-tetralinamine | GTPL511 | DTXSID101006696 | Skf 89748 | SK&F-89748 | YCSXMTWSPWKFIE-UHFFFAOYSA-N | AKOS040749509 | Q27088815 | 8-methoxy-5-meth

Especificações e pureza

Moligand™

Condições de armazenamento de armazenamento

Room temperature

Grau

Moligand™

Tipo de ação

AGONIST

Mecanismo de ação

Agonist of α 1D-adrenoceptor

Nomes e identificadores

Sorrisos canónicos

COc1ccc(c2c1CC(N)CC2)SC

IUPAC Name

8-methoxy-5-methylsulfanyl-1,2,3,4-tetrahydronaphthalen-2-amine

InChIKey

YCSXMTWSPWKFIE-UHFFFAOYSA-N

INCHI

1S/C12H17NOS/c1-14-11-5-6-12(15-2)9-4-3-8(13)7-10(9)11/h5-6,8H,3-4,7,13H2,1-2H3

SMILES isoméricas

COC1=C2CC(CCC2=C(C=C1)SC)N

PubChem CID

128805

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Tetralins

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Tetralins
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetralins
• Alternative Parents: Thiophenol ethers Anisoles Aralkylamines Alkylarylthioethers Alkyl aryl ethers Sulfenyl compounds Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Tetralin - Anisole - Aryl thioether - Thiophenol ether - Alkyl aryl ether - Alkylarylthioether - Aralkylamine - Sulfenyl compound - Thioether - Ether - Organopnictogen compound - Organic oxygen compound - Primary amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Amine - Organic nitrogen compound - Hydrocarbon derivative - Aromatic homopolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.
• 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

Alvos associados (humanos)

ADRA1D Tclin Alpha-1D adrenergic receptor (1 Activities)

Discover Target: ADRA1D

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Alvos associados (não humanos)

Oryctolagus cuniculus (11301 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de ação

Propriedades químicas e físicas

• Peso molecular: 223.340 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 223.103 Da
• Monoisotopic Mass: 223.103 Da
• Topological Polar Surface Area: 60.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 212.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• 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 application protocols are specified for this SKU.

General guidance for small-molecule screening (literature/general)

• Stock preparation: Dissolve in DMSO to 10–50 mM. Vortex, sonicate briefly if needed; filter through 0.22 µm PTFE if particulates remain.
• Plate handling: Aliquot into low-binding plates/tubes; seal to limit evaporation; equilibrate to room temperature before dispensing.
• Assay setup: Maintain consistent vehicle %. Include positive/negative controls; perform at least triplicate technical replicates.
• Data quality: Monitor Z′-factor; assess interference (fluorescence/absorbance overlap) by running counter-screens where applicable.

Item-specific concentrations, incubation times, and readouts: Not specified for this item; refer to CoA/Spec Sheet and your assay SOPs.

Biological Roles

No biological target, pathway, or mechanism information is provided in the current catalog entry for SKF 89748.

• Target/mechanism: Not specified for this item; refer to CoA/Spec Sheet or primary literature corresponding to the CAS or CID.
• Biological role classification: Listed as a small-molecule research ligand (Moligand™). Specific receptor/enzyme interactions, potency, and selectivity are not included here.

General guidance for biological evaluation (literature/general)

• Establish compound identity and purity before biological testing (LC–MS, NMR, HPLC purity).
• Determine solubility and stability in relevant assay buffers; monitor for aggregation or redox activity that can cause assay interference.
• Run concentration–response curves with appropriate positive/negative controls and vehicle controls.
• Confirm findings using orthogonal assays and, when available, counter-screens to assess selectivity profiles.

All uses are for research purposes only. This product is not intended for diagnostic or therapeutic applications.

Buffer Applications

This product is a discrete small molecule and is not a buffering reagent. Therefore, conventional buffer system guidance (pKa-based formulation, buffering ranges) does not apply.

Practical notes for assay buffer preparation with small-molecule stocks (general)

• Maintain a consistent vehicle concentration (e.g., 0.1–1% DMSO) across all wells or samples.
• To mitigate precipitation, add compound stock to buffer slowly with mixing; consider cosolvents (DMSO up to assay tolerance) or non-ionic surfactants (e.g., 0.01–0.05% Tween-20) when compatible.
• Filter buffers (0.22 µm) and degas to support reproducible kinetic measurements.

Item-specific buffer compatibility, pKa, or solubility: Not specified for this item; refer to CoA/Spec Sheet.

Green Alternatives

Green chemistry comparisons are most meaningful for solvents and widely used reagents with known hazard/impact profiles. Because this item is a discrete small-molecule research ligand with unspecified structure and no process role as a bulk solvent or reagent, a conventional “green alternative” analysis is not typically applicable.

General sustainability guidance for handling small-molecule library members

• Minimize DMSO waste by preparing right-sized aliquots and consolidating screening plates.
• Prefer ACN over DMF/NMP for analytical work when feasible due to lower hazard profiles (literature/general), and use aqueous mobile phases with formic acid or ammonium acetate for LC–MS when possible.
• If scale-up synthesis or custom derivatization is planned, apply green chemistry metrics (atom economy, solvent selection guides, energy usage) once the full synthetic route and structure are available.

Item-specific green substitutions, solvent hazard scores, or LCA data: Not specified for this item; refer to CoA/Spec Sheet.

Pharmaceutical Uses

This product is supplied for research use only and is not intended for human or veterinary use.

• Excipient or compendial status: Not specified for this item; it is not presented as a pharmacopeial excipient.
• Formulation role: Not specified for this item; typical pharmaceutical formulation guidance does not apply without defined structure and intended use.

General R&D formulation considerations for small molecules (research context only)

• For in vitro work, prepare DMSO stocks and dilute into assay media within solvent tolerance limits.
• For exploratory in vivo research (if permitted under local regulations and approvals), consult institutional guidelines and the SDS; define salt form, polymorph, and stability before any formulation work. Aladdin does not provide clinical guidance.

Any therapeutic claims, dosing information, or clinical applications are outside the scope of this listing and are not supported.

Physical Properties

Item-specific physicochemical specifications are not included in the current catalog record.

• Appearance: Not specified for this item; refer to CoA/Spec Sheet.
• Melting point (MP): Not specified for this item; refer to CoA/Spec Sheet.
• Boiling point (BP): Not specified for this item; refer to CoA/Spec Sheet.
• Density: Not specified for this item; refer to CoA/Spec Sheet.
• Refractive index: Not applicable/unknown for solids; Not specified for this item; refer to CoA/Spec Sheet.
• Solubility: Not specified for this item; refer to CoA/Spec Sheet.
• LogP/logD, pKa: Not specified for this item; refer to CoA/Spec Sheet.

General laboratory guidance (literature/general)

• For small molecules of unknown solubility, a tiered dissolution screen is recommended: start with DMSO (10–50 mg/mL), then assess aqueous buffers with co-solvent (e.g., 1–5% DMSO, 20–40% PEG400) or volatile organics (MeOH, ACN) for analytical work.
• If crystalline, perform a quick thermogram (DSC/TGA) to gauge melting/decomposition behavior before elevated-temperature operations.
• For analytical QC, determine HPLC retention under a standard gradient (e.g., water/ACN + 0.1% formic acid) to build a solubility/ionization profile.

Definitive, item-specific values must be taken from the CoA/SDS provided with the lot you receive.

Quality and Grades

• Grade/Purity: Moligand™ (as listed for this SKU). Exact purity, residual solvent, and trace metal specifications are not provided in this catalog entry and must be taken from the CoA/Spec Sheet for the supplied lot.

What Moligand™ typically signifies (general program description)

• Moligand™ denotes small-molecule ligands curated for discovery workflows (screening, profiling, or mechanism studies). Lots are typically accompanied by analytical identity confirmation (e.g., LC–MS/NMR) and are suitable for high-throughput screening stock preparation (literature/general program context). This is a general description; item-specific specs are CoA-defined.

Implications for your work

• For assay reproducibility, verify purity and counter-ions/salt form per CoA; subtle differences can affect solubility and assay response.
• If UV methods are used, request or check the UV–Vis trace or HPLC wavelength transparency to ensure compatibility with detection settings (item-specific UV cutoff: Not specified for this item; refer to CoA/Spec Sheet).
• Stabilizers/inhibitors: Not specified for this item; refer to CoA/Spec Sheet. If present, they may influence bioassay readouts; consider blank corrections.

Documentation

• For regulated or quality-critical environments, retain the lot-specific CoA, SDS, and any spectral attachments as part of your data package.

Reaction and Applications

This SKU is presented as a small-molecule research ligand (Moligand™) rather than a synthetic reagent. Accordingly, it is generally employed in biochemical or cellular assay contexts (e.g., target engagement, screening, or mechanistic probes) rather than as a stoichiometric reagent or catalyst.

• Synthetic reaction applications: Not typically applicable for this product category without structure-specific reactivity information.
• If you intend to derivatize or immobilize this molecule, obtain its full structure and functional group data from the CoA/Spec Sheet and confirm feasibility via small-scale tests.

General best practices for use in discovery assays (literature/general)

• Prepare fresh DMSO stocks (10–50 mM), filter if needed (0.22 µm PTFE) to remove particulates, and minimize freeze–thaw by aliquoting.
• Verify chemical stability under assay conditions (light, pH, redox) via LC–MS time-course.
• Include vehicle controls (matching DMSO %) and, where possible, orthogonal assay formats to deconvolute artifacts.

Manufacturer-specified applications: None provided in this listing. Expand usage only after reviewing the item’s structural information and SDS.

Reaction Conditions

Not applicable. This SKU is not presented as a reagent or catalyst, and no structure-specific reactivity is provided.

General laboratory handling timelines for assay use (literature/general)

• Prepare fresh DMSO stock solutions and minimize exposure to moisture and light until stability is established.
• For long incubations in biological assays, verify chemical stability over time (e.g., 0–24 h at assay temperature) by LC–MS.

If you intend to use the compound in a chemical transformation (e.g., as a substrate or coupling partner), obtain the full structure and consult reaction conditions appropriate for its functional groups.

Safety and Handling

Hazard classification details are not populated in the current listing. Treat as a laboratory chemical of unknown hazard profile.

Item-specific safety data

• Signal word: Not specified for this item; refer to SDS.
• GHS classification and pictograms: Not specified for this item; refer to SDS.
• H-statements: Not specified for this item; refer to SDS.

General laboratory precautions (always defer to the SDS for your lot)

• PPE: Lab coat, safety glasses, and appropriate chemical-resistant gloves (e.g., nitrile). Use in a fume hood to avoid inhalation of dusts or vapors.
• Handling: Avoid skin/eye contact and inhalation. Prevent dust generation; keep containers tightly closed. Use clean, dry tools to prevent contamination.
• Incompatibilities: Unknown for this specific item. Until known, segregate from strong oxidizers, strong acids/bases, and reactive reducing agents (general best practice for organic small molecules).
• Spill/accident: Absorb small spills with inert material (vermiculite), place in chemical waste. Wash area with soap and water. For exposure, rinse affected area with water for at least 15 minutes and seek medical advice; provide SDS to responders.
• Waste: Dispose of in accordance with local regulations for organic laboratory waste.

Note: Peroxide formation, self-reactivity, or specific chronic hazards cannot be assessed without structure/SDS. Obtain and review the SDS prior to use. For research use only.

Solvent Selection

Item-specific solubility data are not provided. The following is general guidance for preparing small-molecule screening stocks when structure/solubility are unknown.

• Primary solvent for stocks
  • DMSO: Default for HTS/assay stocks (commonly 10–50 mM). Check for precipitation upon dilution into aqueous buffers.
• Secondary/analytical solvents
  • Acetonitrile (ACN) or methanol (MeOH) for HPLC/LC–MS. Start with 50:50 solvent:water containing 0.1% formic acid (positive mode) or 5 mM ammonium acetate (neutral/negative mode) to evaluate ionization (general guidance).
• Aqueous formulation strategies
  • Use 0.5–2% DMSO as a cosolvent; add non-ionic surfactants (e.g., 0.01–0.05% Tween-20) or co-solvents (10–30% PEG400) if allowed by the assay system (literature/general).
• Insoluble compounds
  • Explore 2-pyrrolidone, NMP, or propylene glycol for concentrated intermediates; back-dilute into assay-compatible media.

Decision tips (general)

• If the compound is hydrophobic (observed wetting issues), favor DMSO stocks and ACN-based dilutions.
• If ionizable (observed pH-dependent solubility), adjust pH within assay tolerance to improve dissolution.

Item-specific miscibility, dielectric constant, partitioning (logP/logD), and pKa: Not specified for this item; refer to CoA/Spec Sheet.

Storage and Reconstitution

• Storage conditions: Room temperature (as provided in product data). For long-term stability, many small molecules benefit from storage in a cool, dry, dark environment with desiccant. Follow any additional guidance on the item’s CoA/SDS.
• Shipped in: Not specified for this item; refer to CoA/Spec Sheet.
• Appearance: Not specified for this item; refer to CoA/Spec Sheet.

Reconstitution (general guidance)

• For screening stocks, dissolve in anhydrous DMSO to 10–50 mM. If insoluble, warm gently (≤40 °C) and/or sonicate briefly. Avoid prolonged heating.
• Filter through 0.22 µm PTFE if particulates persist. Aliquot into low-binding vials to avoid multiple freeze–thaw cycles.
• For aqueous working solutions, dilute the DMSO stock into buffer with mixing; keep final DMSO within assay tolerance. Inspect for precipitation.

Stability notes

• Item-specific hygroscopicity, light sensitivity, and solution stability: Not specified for this item; refer to CoA/Spec Sheet.
• If stability is unknown, prepare single-use aliquots, protect from light, and minimize exposure to ambient humidity.

Always consult the lot-specific CoA and SDS for authoritative instructions. For research use only.

Structure and Identity

SKF 89748 is listed in our small-molecule/compound library collection. Limited structural metadata is available in the current product record.

• CAS: 81998-18-7
• PubChem CID: 128805 (literature identifier)
• InChIKey: 433870 (as provided in catalog entry)
• 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

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

Notes for identity confirmation (general guidance)

• For small-molecule library members, identity is commonly verified by a combination of 1H/13C NMR, LC–MS (ESI), and HRMS (literature/general guidance).
• When structure is provided, recommended cross-checks include InChI/InChIKey matching, HPLC peak purity, and comparison to published spectra (literature/general guidance).

Please consult the accompanying Certificate of Analysis (CoA) and specification sheet for definitive structural identifiers and analytical data for this specific SKU (S613612).

Synthetic Utility

SKF 89748 is listed as a research ligand rather than a synthetic building block or reagent. Without a disclosed structure or functional group profile, its use in chemical synthesis cannot be advised.

• Functional groups available for derivatization: Not specified for this item; refer to CoA/Spec Sheet.
• Named-reaction compatibility (e.g., cross-coupling, amidation): Not assessable without structural information.

General considerations if derivatization is contemplated (literature/general)

• Obtain the full structure and stereochemistry; identify potential handles (halides, boronates, amines, acids) for coupling.
• Confirm chemical stability during activation steps (e.g., acid chlorides, carbodiimides) with small-scale screens.
• Track mass balance and impurity profiles via LC–MS; isolate reference standards for key impurities to support SAR work.

If a synthetic variant or labeled analog is needed, please contact us with the structure and desired modifications for custom synthesis options.

Target Specificity

No target specificity data are provided for this product.

• Primary target/antigen: Not specified for this item; refer to CoA/Spec Sheet.
• Selectivity profile: Not specified for this item; refer to CoA/Spec Sheet.
• Potency (Ki/IC50/EC50): Not specified for this item; refer to CoA/Spec Sheet.

For research planning, consult primary literature associated with the CAS (81998-18-7) or PubChem CID (128805) and confirm against the CoA for your supplied lot.