NSC622608 - ≥98%, mixture of isomers , CAS No.2593254-90-9

CAS: 2593254-90-9 Cat. No.: N420018 Formula: C₉H₁₂BrN₃OS₂ Molecular Weight: 322.25

GRADE & PURITY ≥98%, mixture of isomers

Synonyms

3H-​1,​2,​4-​Dithiazol-​5-​amine, 3-​[(2-​furanylmethyl)​imino]​-​N,​N-​dimethyl-​, hydrobromide (1:1)

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

3H-​1,​2,​4-​Dithiazol-​5-​amine, 3-​[(2-​furanylmethyl)​imino]​-​N,​N-​dimethyl-​, hydrobromide (1:1)

Specifications & Purity

≥98%, mixture of isomers

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

Pubchem Sid

504758588

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504758588

Canonical Smiles

CN(C)C1=NC(=NCC2=CC=CO2)SS1.Br

IUPAC Name

5-(furan-2-ylmethylimino)-N,N-dimethyl-1,2,4-dithiazol-3-amine;hydrobromide

InChIKey

VVZWMEHUXGPOIY-UHFFFAOYSA-N

INCHI

1S/C9H11N3OS2.BrH/c1-12(2)9-11-8(14-15-9)10-6-7-4-3-5-13-7;/h3-5H,6H2,1-2H3;1H

Isomeric SMILES

CN(C)C1=NC(=NCC2=CC=CO2)SS1.Br

Molecular Weight

322.25

Reaxy-Rn

32932803

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=32932803&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Tertiary amines
          • Level6 Tertiary alkylarylamines
            • Level7 Dialkylarylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Tertiary amines - Tertiary alkylarylamines
• Direct Parent: Dialkylarylamines
• Alternative Parents: Heteroaromatic compounds Furans Azoles Oxacyclic compounds Azacyclic compounds Organooxygen compounds Hydrocarbon derivatives Hydrobromides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dialkylarylamine - Heteroaromatic compound - Furan - Azole - Oxacycle - Azacycle - Organoheterocyclic compound - Organic oxygen compound - Hydrocarbon derivative - Hydrobromide - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic 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

Associated Targets(Human)

ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)

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VDR Tclin Vitamin D receptor (26531 Activities)

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PTH1R Tclin Parathyroid hormone receptor (47172 Activities)

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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

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MDM2 Tchem p53-binding protein Mdm-2 (4545 Activities)

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A498 (42825 Activities)

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ACHN (49357 Activities)

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CAKI-1 (44928 Activities)

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CCRF-CEM (65223 Activities)

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COLO 205 (50209 Activities)

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DLD-1 (17511 Activities)

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DMS-273 (14108 Activities)

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DU-145 (51482 Activities)

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HL-60 (67320 Activities)

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HT-29 (80576 Activities)

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K562 (73714 Activities)

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KM12 (47707 Activities)

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M14 (47487 Activities)

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MCF7 (126967 Activities)

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MOLT-4 (49676 Activities)

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OVCAR-3 (48710 Activities)

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OVCAR-4 (44535 Activities)

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OVCAR-5 (45555 Activities)

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OVCAR-8 (47708 Activities)

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PC-3 (62116 Activities)

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RPMI-8226 (44974 Activities)

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RXF 393 (41971 Activities)

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RXF 631 (11415 Activities)

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SF-295 (48000 Activities)

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SK-MEL-2 (46422 Activities)

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SK-MEL-28 (48833 Activities)

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SK-MEL-5 (47095 Activities)

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SK-OV-3 (52876 Activities)

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SN12C (47755 Activities)

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SNB-19 (46794 Activities)

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SNB-78 (14240 Activities)

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TK-10 (45540 Activities)

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U-251 (51189 Activities)

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UACC-257 (46019 Activities)

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UACC-62 (47335 Activities)

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UO-31 (46270 Activities)

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XF498 (12972 Activities)

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786-0 (47912 Activities)

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A549 (127892 Activities)

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NCI/ADR-RES (33767 Activities)

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T47D (39041 Activities)

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EKVX (44102 Activities)

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NCI-H322M (45589 Activities)

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Associated Targets(non-human)

Pseudomonas aeruginosa (123386 Activities)

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Klebsiella pneumoniae (43867 Activities)

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Staphylococcus aureus (210822 Activities)

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Acinetobacter baumannii (41033 Activities)

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Escherichia coli (133304 Activities)

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Plasmodium falciparum (966862 Activities)

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Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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Vero (26788 Activities)

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Npsr1 Neuropeptide S receptor (260 Activities)

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Luciferin 4-monooxygenase (66902 Activities)

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Giardia (1682 Activities)

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Mapt Microtubule-associated protein tau (6 Activities)

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Rorc Nuclear receptor ROR-gamma (89407 Activities)

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fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)

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ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO：64 mg/mL (198.6 mM)；Water：5 mg/mL (15.51 mM)；Ethanol：Insoluble.
• Molecular Weight: 322.300 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 320.961 Da
• Monoisotopic Mass: 320.961 Da
• Topological Polar Surface Area: 91.700 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 291.000
• 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: 2

XLogP3

Application Protocols

No item-specific validated application protocols are provided.

General small-molecule handling protocols (not item-specific)

• DMSO stock solution: Weigh accurately (analytical balance), dissolve to 10–50 mM in anhydrous DMSO, vortex/sonicate. Record exact mass and volume to compute concentration. Aliquot into low-bind tubes.
• Plate handling: For HTS, dispense by acoustic or positive-displacement systems. Keep plates sealed, protected from light if chromophores are suspected, and limit time at ambient temperature.
• Aqueous dosing: Add DMSO stock to assay buffer to reach final DMSO ≤0.1–1% v/v. Mix thoroughly; inspect for precipitation (turbidity check or light scattering).
• Stability check: Incubate working solutions at assay temperature/time and analyze by LC-MS to confirm integrity.
• Analytical method development: Start with RP-LC (C18), water/ACN + 0.1% formic acid; scan 200–400 nm for UV, and evaluate ESI± for MS response.

For any specific use-case, consult your internal SOPs and validate conditions empirically.

Biological Roles

• No biological function, pathway involvement, or target annotation is provided for NSC622608 in the Product Data. Without a disclosed structure or literature context, specific biochemical roles cannot be stated.

General considerations for small-molecule library members (not item-specific)

• Potential roles in research include serving as a chemical probe, a screening hit candidate, or a comparator tool compound once activity is established in-house.
• If biological evaluation is intended, determine: (a) purity and identity (HPLC/MS/NMR), (b) solubility and aggregation behavior (light scattering/Turbiscan), and (c) nonspecific reactivity (PAINS/REOS) once structure is known.
• For cellular work, confirm cytotoxicity windows and vehicle tolerance. Perform serial dilutions from DMSO stocks to avoid localized precipitation and vehicle shocks.

Compliance note

• For research use only. This product is not intended for diagnostic, therapeutic, or clinical applications. No claims of efficacy, safety, or mechanism of action are made.

Buffer Applications

This product is not a buffering agent. However, when dosing small molecules into aqueous buffers for assays, the following practical guidance applies (general, not item-specific):

• Stock preparation: Dissolve in DMSO at 10–50 mM. Vortex and, if needed, sonicate briefly. Filter through 0.2 µm PTFE if particulates remain.
• Dilution into buffer: Add the DMSO stock slowly with mixing to the target buffer (common choices: PBS, HEPES, Tris) to a final DMSO content of ≤0.1–1% v/v. Consider 0.01–0.05% Tween-20 or 0.1% BSA to reduce precipitation and adsorption.
• pH effects: If later found to be ionizable, maintain pH at least ±1 unit from the compound’s pKa to favor solubility in the desired ionic state.
• Adsorption: Use low-binding plasticware or silanized glass for hydrophobic analytes.

Item-specific buffer properties (pKa, buffer compatibility, solubility) are not specified; consult the CoA/SDS and perform small-scale compatibility checks.

Green Alternatives

This item is a discrete small-molecule analyte rather than a process solvent or consumable reagent; therefore, green-alternative considerations focus on handling and assay design rather than substitution of the compound itself.

Greener handling strategies (general)

• Use minimal DMSO load in assays (≤0.1–0.5% v/v) and validate that results are not DMSO-driven.
• Prefer ethanol/water co-solvent systems over higher-toxicity polar aprotics (DMF, NMP) when solubility permits.
• Implement microscale workflows (microtiter plates, low-dead-volume reservoirs) to reduce chemical use and waste.
• Choose LC eluents that are less hazardous (e.g., water–acetonitrile with formic acid) and avoid halogenated solvents where possible.

Illustrative comparison (general; not item-specific)

• DMF/NMP (effective but reproductive hazards) → Prefer DMSO or ethanol when compatible.
• Dichloromethane/chloroform for sample prep → Prefer ethyl acetate or 2-MeTHF where feasible.

Because the compound identity is not disclosed here, there is no direct “alternative compound” recommendation. If your application is mechanistic or target-based, consider target-class tool compounds with established green profiles as substitutes during early method development.

Pharmaceutical Uses

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

General information (not item-specific)

• Screening compounds may be profiled in pre-formulation studies to assess solubility, stability, and permeability, but translation to any clinical or therapeutic use requires extensive development not covered here.
• If used as an internal standard or analytical marker in pharmaceutical R&D, ensure identity, purity, and stability are well characterized (LC-MS/NMR) and document salt/solvate/water content for accurate quantitation.

No medical or clinical claims are made for this product.

Physical Properties

Item-specific physicochemical properties have not been disclosed.

• 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.
• Refractive index: 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.
• Solubility: Not specified for this item; refer to CoA/Spec Sheet.

General guidance (literature/practice, not item-specific)

• For unknown small molecules in screening libraries, initial dissolution is typically attempted in anhydrous DMSO (10–50 mM stock), followed by aqueous dilution (≤1% DMSO v/v) for assays.
• If the compound is neutral/nonpolar, co-solvents such as DMF, ethanol, or aqueous surfactants (0.01–0.05% Tween-20) can aid aqueous delivery. If basic/acidic, pH-adjusted buffers may improve apparent solubility.
• Hygroscopicity and polymorphism can dramatically affect handling; verify by differential scanning calorimetry or PXRD if your application is sensitive to solid-state form.

Please rely on the item’s CoA/SDS for authoritative physical-property data once available.

Quality & Grades

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

How to interpret quality for screening-library compounds (general guidance)

• Purity: For bioassays, ≥95% purity by HPLC/UPLC is commonly targeted; lower purities may be acceptable for initial screenings but can confound SAR and potency readouts.
• Identity confirmation: 1H NMR, HRMS (or exact-mass LC-MS), and, where necessary, 13C NMR; chiral integrity (if applicable) via chiral HPLC or optical rotation.
• Counterion/solvate content: If supplied as a salt or solvate, document stoichiometry, residual solvents, and water (Karl Fischer). These can materially change stock concentration calculations.
• UV background/fluorescence: If the compound will be used in optical assays, low inherent fluorescence/absorbance in the assay window is desirable; confirm with a spectral scan.
• Trace metal/peroxide/water limits: Not specified for this item; refer to CoA/Spec Sheet.

What is specific to this item

• Storage at −20°C and cold shipping are specified, indicating sensitivity to prolonged ambient exposure. Request the latest CoA for actual purity assay, identity data, and any stabilizers if present.

Reaction & Applications

This product is cataloged within a small-molecule/compound library and is primarily intended as a research analyte or screening compound rather than as a bulk reagent.

Typical research applications (general, not item-specific)

• High-throughput and fragment-like screening in biochemical, biophysical, or phenotypic assays to identify hits.
• Reference material for assay development and validation (e.g., positive/negative control once activity is established in your lab).
• Mechanistic probes in target engagement studies (thermal shift, CETSA, SPR, MST) once structure and purity are verified.
• Analytical spike-in standards for method development (LC-MS/MS retention and ionization characterization), contingent on identity confirmation.

Practical notes

• Prepare concentrated DMSO stocks (e.g., 10 mM). Filter (0.2 µm PTFE) if particulates persist in organic media.
• Validate stability by short-term isothermal holds (25/37°C) in assay-relevant media and monitor by LC-MS for degradation, especially in the presence of nucleophiles, light, or oxygen.
• If solid-phase binding or nonspecific adsorption is suspected, include inert protein (0.1% BSA) or surfactant in buffers.

Because the structure and functional groups are not disclosed, we do not recommend assuming suitability for named chemical reactions or synthesis without first obtaining the structural information and reactivity profile.

Reaction Conditions

No structure or reactivity data are provided, so specific reaction conditions cannot be recommended for this item.

General considerations if derivatization is intended (not item-specific)

• Start with microscale scouting (5–20 mg) to probe solvent compatibility (DMSO, DMF, MeCN, toluene, dioxane), base/acid tolerance, and redox stability.
• Monitor reactions by LC-MS and TLC; verify mass balance and watch for salt/solvate release.
• Typical conditions for common functional groups (literature, general):
  • Aryl halide couplings (Suzuki): Pd(0/II), base (K2CO3, K3PO4), 50–90°C, dioxane/H2O.
  • Amide coupling: EDCI/HOBt or HATU, base (DIPEA), DMF/MeCN, 0–25°C.
  • Reductive amination: NaBH3CN or BH3·THF, MeOH/THF, pH 5–6 (AcOH), 0–25°C.
• Purification: Plan for RP-HPLC if the compound is polar/ionizable; use silica gel only after confirming stability to silica and eluents.

Item-specific optimal conditions, yields, and impurity profiles: Not specified for this item; refer to CoA/Spec Sheet once structural details are available.

Safety & Handling

• GHS classification: Not specified for this item; refer to SDS.
• Signal word: Not specified for this item; refer to SDS.
• Hazard statements and pictograms: Not specified for this item; refer to SDS.
• Research Use: For research use only.
• Storage: Store at −20°C (item-specific). Shipments are made in an ice chest with ice pads to maintain a cold chain.

General laboratory precautions for unknown small molecules (not item-specific)

• PPE: Lab coat, safety glasses, and appropriate chemically resistant gloves (e.g., nitrile). Handle powders in a fume hood to avoid inhalation.
• Avoid skin/eye contact and ingestion; prevent aerosolization and dust formation. Use secondary containment for transport within facilities.
• Incompatibilities are unknown; as a conservative practice, segregate from strong oxidizers, acids/bases, and ignition sources until the structure and hazards are confirmed.
• First aid (overview; defer to SDS): Eye contact—rinse with water for ≥15 min. Skin—wash with soap and water. Inhalation—move to fresh air. Ingestion—rinse mouth; seek medical attention in all cases.
• Spill response: For small quantities, absorb with inert material and collect as hazardous waste. For powders, avoid dry sweeping; use damp disposable towels or HEPA-filtered vacuum.
• Waste: Dispose as organic laboratory chemical waste according to institutional and regulatory requirements.

Solvent Selection

Because no structural or solubility data are provided, begin with a staged solvent-screen approach appropriate for small-molecule libraries.

Recommended sequence (general practice)

• Primary solvent: DMSO (anhydrous) for 10–50 mM master stocks; this affords broad compatibility with biochemical and cell-based assays (final DMSO ≤0.1–1% v/v typically tolerated).
• Secondary options: DMF or NMP for highly lipophilic analytes; ethanol or isopropanol for moderate polarity; acetonitrile or methanol for analytical preparations.
• Aqueous delivery: Dilute DMSO stocks into buffer slowly with mixing; consider 0.01–0.05% nonionic surfactant (Tween-20 or Pluronic F-68) to mitigate precipitation.
• pH leverage: If acidic/basic functionality is later confirmed, use pH-adjusted buffers (e.g., pH 2–3 for basic salts; pH 8–9 for acidic salts) to improve solvation.

Brief comparison (general)

• DMSO vs DMF: DMSO is less volatile and widely biocompatible; DMF can enhance solubility for some hydrophobes but is less favored in live-cell assays.
• ACN vs MeOH: ACN offers stronger elution in reversed-phase LC and lower viscosity; MeOH is protic and may be preferable for certain ionization regimes in MS.

Note: Item-specific solubility, dielectric constant, and partition data are not provided. Confirm experimentally before committing to scale or critical assays.

Storage & Reconstitution

Item-specific conditions

• Storage: Store at −20°C (as provided in Product Data). Minimize freeze–thaw cycles.
• Shipping: Ice chest with ice pads to maintain a cold chain.

General best practices for small-molecule solids/stock solutions (not item-specific)

• Solid: Keep in the original, tightly sealed container with desiccant. Allow vial to equilibrate to room temperature in a sealed bag before opening to prevent moisture condensation.
• Aliquoting: If frequent use is expected, subdivide into single-use aliquots under dry air or nitrogen.
• Reconstitution: Prepare concentrated stocks in anhydrous DMSO (typ. 10–50 mM). Record exact concentration. If water-miscible alternatives are needed, assess MeOH, EtOH, or ACN after confirming stability.
• Working solutions: Prepare fresh on the day of use when possible. Store short-term at 2–8°C protected from light. For longer storage, freeze aliquots at −20°C to −80°C.
• Stability: Item-specific stability, hygroscopicity, and light sensitivity are Not specified for this item; refer to CoA/Spec Sheet. Verify by LC-MS/HPLC after storage.
• Freeze–thaw: Avoid repeated cycles; thaw on ice, mix gently, and promptly return unused aliquots to storage.

Always consult the product’s CoA and SDS for definitive storage and handling guidance.

Structure & Identity

• Product name: NSC622608 (SKU: N420018)
• CAS: 2593254-90-9 (item-specific)
• PubChem CID: 360474 (item-specific)
• InChIKey: 389930 (item-specific, as provided)
• 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 description

• Structural features (functional groups, ring systems, stereochemistry): Not disclosed in the Product Data. Without a molecular structure, functional-group analysis and stereochemical description cannot be provided.
• 2D structure in words: Not available. Once the SMILES/InChI are confirmed, a 2D depiction can be generated and reviewed for heteroatoms, aromatic systems, HBD/HBA counts, and polarity.

Notes

• NSC designation indicates inclusion in a screening collection historically curated by the U.S. NCI. However, no structure or characterization details are provided here. Consult the Certificate of Analysis (CoA) or inquire for structural documentation prior to use in structure-dependent experiments.

Synthetic Utility

Given the absence of structural information, NSC622608 should not be presumed to function as a general synthetic reagent or building block.

General guidance for users who later obtain the structure (not item-specific)

• Identify key functional groups (e.g., halides, nitriles, amines, acids) to map feasible transformations: cross-couplings (Suzuki/Negishi/Buchwald–Hartwig), amide couplings, reductive aminations, nucleophilic substitutions.
• If chiral centers exist, assess stereochemical integrity and racemization risk during transformations.
• For scale-up or derivatization, confirm thermal stability and decomposition onset (DSC/TGA) and perform compatibility screens with common reagents (bases, acids, oxidants, reductants).

As sold, the item is primarily positioned as a research compound rather than a synthetic intermediate. Obtain the full structure and CoA before using it in synthetic routes.

Target Specificity

No target, pathway, enzyme, receptor, or organism selectivity information is provided for NSC622608 in the Product Data. Without a disclosed structure or internal assay data, target specificity cannot be claimed.

If you evaluate this compound against a target panel (general guidance):

• Record assay format, conditions, and counter-screens to exclude artifacts (fluorescence interference, redox cycling, aggregation).
• Establish on-target engagement by orthogonal methods (e.g., biochemical IC50/Ki plus biophysical binding such as SPR or DSF) before drawing conclusions.