Du 125530 - ≥99% , CAS No.161611-99-0

CAS: 161611-99-0 Cat. No.: D1041624 Summenformel: C₂₃H₂₆ClN₃O₅S Molekulargewicht: 492 PubChem CID: 9848499

GRADE & PURITY ≥99%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥99%

Storage

Room temperature

Aktionsart

ANTAGONIST

Reinheit

≥99%

Produkteigenschaften

• ALogP: 3.3

Namen und Kennungen

• Kanonisches Lächeln: C1CN(CCN1CCCCN2C(=O)C3=CC=CC=C3S2(=O)=O)C4=C5C(=CC(=C4)Cl)OCCO5
• IUPAC Name: 2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one
• InChIKey: LYXKFNHUJJDTIA-UHFFFAOYSA-N
• INCHI: 1S/C23H26ClN3O5S/c24-17-15-19(22-20(16-17)31-13-14-32-22)26-11-9-25(10-12-26)7-3-4-8-27-23(28)18-5-1-2-6-21(18)33(27,29)30/h1-2,5-6,15-16H,3-4,7-14H2
• Isomere SMILES: C1CN(CCN1CCCCN2C(=O)C3=CC=CC=C3S2(=O)=O)C4=C5C(=CC(=C4)Cl)OCCO5
• Alternative CAS-Nummer: 161611-99-0
• PubChem CID: 9848499
• MeSH-Eintrag: 1,2-benzisothiazol-3(2H)-one, 2-(4-(4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)-1-piperazinyl)butyl)-, 1,1-dioxide;2-(4-(4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)-1-piperazinyl)butyl)-1,2-benzisothiazol-3(2H)-one-1,1-dioxide;DU 125530;DU-125530
• Molekulargewicht: 492

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylpiperazines
• Alternative Parents: Benzo-1,4-dioxanes Benzothiazoles Dialkylarylamines Alkyl aryl ethers N-alkylpiperazines Para dioxins Aryl chlorides Benzenoids Organosulfonic acids and derivatives Trialkylamines Amino acids and derivatives Azacyclic compounds Oxacyclic compounds Organic oxides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - Benzo-1,4-dioxane - Benzodioxane - 1,2-benzothiazole - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Alkyl aryl ether - N-alkylpiperazine - Aryl halide - Para-dioxin - Benzenoid - Aryl chloride - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Tertiary amine - Tertiary aliphatic amine - Amino acid or derivatives - Azacycle - Carboxylic acid derivative - Ether - Oxacycle - Organic oxygen compound - Organohalogen compound - Organochloride - Amine - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 492.000 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 491.128 Da
• Monoisotopic Mass: 491.128 Da
• Topological Polar Surface Area: 87.800 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 800.000
• 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 validated application protocols are provided for this product.

General HTS/assay handling guidance

• Stock solution: prepare at 10–50 mM in anhydrous DMSO where soluble. Vortex and sonicate if needed; avoid heating above ~40 °C unless stability is known.
• Aliquoting: dispense into low-bind tubes or assay plates to minimize adsorption; seal to limit DMSO uptake of moisture.
• Assay addition: dilute into assay buffer to the desired final concentration with ≤1–2% DMSO v/v. Mix thoroughly and inspect for precipitation.
• Stability checks: confirm concentration by UV or LC–MS where feasible; re-check purity after extended storage.

For any protocol-specific parameters (e.g., incubation time, temperature, detection wavelength), validate under your assay’s standard operating procedures.

Biological Roles

No biological function or target information specific to Du 125530 is provided in the product data. Without a confirmed structure and target annotation, definitive statements about biochemical pathways or roles are not possible.

General considerations for library compounds

• Small molecules in screening collections are often evaluated across panels to uncover activity against enzymes, GPCRs, ion channels, or protein–protein interactions. Any observed activity is assay- and context-dependent and must be corroborated by orthogonal assays.
• Evaluate liabilities such as PAINS motifs, redox cycling, colloidal aggregation, and fluorescence/absorbance interference using established counterscreens.
• If target annotation exists in external databases for the CAS/CID listed, treat it as hypothesis-generating only until reproduced under your laboratory conditions.

Buffer Applications

This product is not a buffering agent, and no acid/base parameters (pKa) are provided. Buffer preparation guidance is therefore not applicable.

Practical note

• If aqueous dissolution is attempted, choose a buffer strictly based on the compound’s ionization behavior (once known) and the assay pH. Typical screening workflows use HEPES, PBS, or Tris buffers, with DMSO stocks diluted into buffer immediately before use to limit precipitation.

Green Alternatives

As a screening compound rather than a process solvent or reagent, “green alternatives” primarily concern solvent choices and handling practices during dissolution and assay preparation.

Greener handling considerations (general)

• Prefer water-based buffers when feasible (if the compound is sufficiently soluble/ionizable and stable) to reduce dipolar aprotic solvent use.
• Minimize DMSO volume in assays (≤1% v/v) and consolidate waste streams to facilitate compliant disposal.
• Use microscale stock preparation and aliquoting to reduce chemical use and waste from expired stocks.

Solvent comparison (general guidance)

• DMSO vs DMF/NMP: DMSO is broadly preferred on EHS grounds and assay compatibility; DMF/NMP reserved for recalcitrant solubility cases.
• Alcohols (ethanol, isopropanol): lower toxicity and easier disposal than DMF/NMP; viability depends on solubility and assay tolerance.

Procurement/usage tips

• Verify stability in greener solvents before scale-up. Where possible, choose analytical methods that reduce acetonitrile usage (e.g., shorter UHPLC gradients or methanol substitution when chromatographically acceptable).

Pharmaceutical Uses

No pharmacopeial status or excipient role is provided for this item. It is supplied strictly for research use only.

Context for screening compounds (general)

• Compounds in discovery programs may be used as internal controls, tool compounds, or SAR starting points during hit-to-lead optimization. Any formulation or ADMET discussion requires confirmed structure, purity, and stability data and is beyond the scope of this catalog entry.

Compliance note

• Not for use in humans or animals. Not manufactured to GMP. No claims regarding safety, efficacy, or therapeutic application are made or implied.

Physical Properties

Item-specific physicochemical constants are not provided in the catalog entry.

• Appearance: Not specified for this item; refer to CoA/Spec Sheet.
• Melting point: Not specified for this item; refer to CoA/Spec Sheet.
• Boiling point: Not specified for this item; refer to CoA/Spec Sheet.
• Density: Not specified for this item; refer to CoA/Spec Sheet.
• LogP/logD: Not specified for this item; refer to CoA/Spec Sheet.
• pKa: Not specified for this item; refer to CoA/Spec Sheet.
• Refractive index: Not specified for this item; refer to CoA/Spec Sheet.
• UV–Vis characteristics: Not specified for this item; refer to CoA/Spec Sheet.
• Solubility: Not specified for this item; refer to CoA/Spec Sheet.

General guidance for small-molecule screening compounds (literature/practice)

• Most drug-like small molecules exhibit useful solubility for stock preparation in anhydrous DMSO (10–50 mM); aqueous working solutions often require serial dilution into assay buffer with final DMSO ≤1–2% v/v to minimize assay interference.
• If crystallinity or low solubility is encountered, consider co-solvents (DMF, ethanol) or pH adjustment when ionizable groups are present; always confirm chemical compatibility with assay components.
• Light/moisture sensitivity varies; assess by small-scale stability tests (HPLC purity after storage at intended conditions).

Quality and Grades

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

Interpreting typical quality indicators for screening compounds (general guidance)

• HPLC or UPLC purity: Many screening libraries target ≥95% area purity by UV at multiple wavelengths; verify actual threshold on the CoA.
• Identity confirmation: LC–MS (m/z), 1H NMR, and, when relevant, HRMS for elemental composition. Chiral items may require enantiopurity reporting (ee/er) and optical rotation.
• Residual solvents/inorganics: Libraries often report residual solvent by GC and inorganic residues via elemental analysis; exact limits vary by supplier and are not specified for this item.
• Water/peroxide/metal limits: Not specified for this item; refer to CoA/Spec Sheet.

What this means for users of Du 125530

• Prior to HTS or profiling, confirm purity/identity on receipt and after any prolonged storage.
• If using in bioassays, assess interference (aggregation, fluorescence/absorbance overlap, redox activity) as part of your QC panel.

Reaction and Applications

This product is listed under a small-molecule/compound library category and is typically used as a screening or reference compound rather than as a synthetic reagent. No manufacturer application text is provided for this specific item.

Practical research applications (general for library members)

• High-throughput screening (HTS) and fragment/lead validation studies in biochemical or cell-based assays.
• Mechanism-of-action exploration and structure–activity relationship (SAR) expansion when paired with analog sets.
• Reference/control compound in orthogonal assay formats, if supported by internal validation data.

Notes

• Because no specific reactivity or functional-group information is provided, this item is not typically discussed in the context of named synthetic reactions. For synthetic transformations, please consult a building-block grade listing or a reagent-grade material with defined functional groups and specifications.

Reaction Conditions

Not applicable. This item is offered as a small-molecule library member rather than a reagent with defined synthetic use. No catalytic systems, stoichiometries, or process conditions are specified for this product.

General recommendation

• If repurposed in synthetic experiments, establish a small-scale scouting study to probe stability to base/acid, redox conditions, heat, and moisture. Characterize by LC–MS/HPLC before and after exposure to ensure no degradation or rearrangement.

Safety and Handling

Safety data specific to this item is not provided in the listing. Always consult the product SDS for authoritative information.

Item-specific hazard information

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

General laboratory precautions for small organic molecules

• PPE: lab coat, safety glasses, and appropriate chemical-resistant gloves (e.g., nitrile). Handle in a fume hood to avoid inhalation of dusts or vapors.
• Avoid contact with skin/eyes; prevent ingestion and inhalation. Wash thoroughly after handling.
• Storage incompatibilities: segregate from strong oxidizers and strong acids/bases unless compatibility is verified for this compound.
• Spill/accidental release: contain solids with inert absorbent, avoid dust formation, and dispose as hazardous waste per institutional policy.
• First aid overview: if on skin/eyes—rinse with water for ≥15 min; if inhaled—move to fresh air; if ingested—seek medical attention. Provide SDS to responders.

Research use

• For research use only. Not for human or veterinary use, medical diagnosis, or clinical applications.

Good practices

• Document lot numbers and receipt date. If preparing DMSO stocks, use anhydrous solvent, sterile-filter if required by assay, and minimize freeze–thaw by aliquoting.

Solvent Selection

Item-specific solubility and polarity data are not provided. The following is practical guidance for preparing small-molecule stocks when physicochemical properties are unknown.

Preferred stock solvent for screening

• DMSO (anhydrous) is typically first-line for library compounds due to broad solvating power and assay compatibility at ≤1–2% v/v final concentration.

Secondary options (case-dependent)

• DMF or NMP: higher solvency for polar/heteroaromatic scaffolds; confirm assay tolerance.
• Ethanol or isopropanol: useful for moderately lipophilic compounds; evaporate rapidly if needed.
• Aqueous buffers: suitable only if the compound is sufficiently ionizable; determine pKa first.

Selection workflow

• Start with 10–20 mM in DMSO. If insoluble, gently warm (≤40 °C), vortex, and sonicate. Avoid strong base/acid unless stability is established.
• For working solutions, dilute into assay buffer with vigorous mixing; add compound stock last to minimize precipitation. Consider 0.01–0.1% non-ionic surfactant (e.g., Tween-20) only if validated for your assay.

Quick comparison (general)

• DMSO: broad solvency, excellent chemical stability; may affect membrane assays at >1%.
• DMF/NMP: strong solvency, higher assay risk; hygroscopic.
• Alcohols: volatile, lower solvency for highly lipophilic solids but good for mid-polarity chemotypes.

Storage and Reconstitution

Storage conditions (item-specific)

• Storage: Room temperature (as provided in product data). Protect from moisture and direct light as general best practice for small molecules.
• Shipped in: Not specified for this item; refer to CoA/Spec Sheet.

Reconstitution and stock management (general guidance)

• Reconstitution solvent: Prefer anhydrous DMSO for initial stocks when solubility is unknown. Typical stock concentrations: 10–50 mM, subject to solubility and assay needs.
• Aliquoting: Prepare single-use aliquots to minimize freeze–thaw and moisture uptake. Use inert-atmosphere handling if the compound is suspected to be air/moisture sensitive.
• Storage of solutions: Store DMSO stocks tightly sealed, desiccated, and protected from light at 2–8 °C or −20 °C according to your internal stability data. Avoid repeated freeze–thaw cycles.

Shelf-life and specifications

• Appearance, purity threshold, water content, and stabilizers: Not specified for this item; refer to CoA/Spec Sheet.
• Before use in critical assays, verify integrity by HPLC/LC–MS following your lab’s QC SOPs.

Research use note

• For research use only. Not for human or veterinary use.

Structure and Identity

Overview of identity information available for this screening compound.

• Product name: Du 125530 (supplier designation)
• CAS: 161611-99-0 (as provided)
• PubChem CID: 9848499 (as provided)
• InChIKey: 212818 (as provided by catalog; note this appears truncated/atypical for a standard InChIKey; consult CoA/SDS for the authoritative identifier)
• 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

• Detailed functional groups, ring systems, and stereochemical descriptors are not provided in the product data. If you require unambiguous structural confirmation (2D/3D), request the current CoA/Spec Sheet or reference the compound record associated with the CAS/CID listed above.

Practical identity notes

• For library compounds, best practices include: verifying identity by LC–MS (exact mass/retention), orthogonal purity confirmation by HPLC/UPLC and 1H NMR, and cross-referencing supplier lot identifiers with internal ELN entries before screening.

Synthetic Utility

No functional group description or reactivity profile is provided for Du 125530; thus, it is not positioned as a synthetic reagent/building block in this listing.

General note

• If you intend to use this compound synthetically (e.g., as a reference standard, coupling partner, or intermediate), obtain the full structure and impurity profile (CoA, spectral data) and confirm chemical stability under the planned reaction conditions. Consider procuring a building-block grade analog with defined protective groups and assay specifications when available.

Target Specificity

No target, pathway, or selectivity information is provided in the product data for Du 125530. Any putative target associations from external databases should be treated as tentative until verified under your laboratory conditions.

• Tested targets: Not specified for this item; refer to CoA/Spec Sheet.
• Species selectivity: Not specified for this item; refer to CoA/Spec Sheet.