SRS16-86 - ≥97% , CAS No.1793052-96-6

CAS: 1793052-96-6 Cat. No.: S414493 Summenformel: C₂₆H₃₂N₄O₂ Molekulargewicht: 432.56 PubChem CID: 91801200

GRADE & PURITY ≥97%

Synonyms

3-[(Z)-(5-pyrimidinylmethylene)amino]-4-(tricyclo[3.3.1.13,7]dec-1-ylamino)-benzoic acid, 1,1-dimethylethyl ester

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyme

3-[(Z)-(5-pyrimidinylmethylene)amino]-4-(tricyclo[3.3.1.13,7]dec-1-ylamino)-benzoic acid, 1,1-dimethylethyl ester

Spezifikationen & Reinheit

≥97%

Biochemische und physiologische Mechanismen

SRS16-86, a novel third-generation ferrostatin, is an inhibitor of ferroptosis.

Storage

Protected from light,Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥97%

Namen und Kennungen

• Pubchem Sid: 504772670
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772670
• Kanonisches Lächeln: CC(C)(C)OC(=O)C1=CC(=C(C=C1)NC23CC4CC(C2)CC(C4)C3)N=CC5=CN=CN=C5
• IUPAC Name: tert-butyl 4-(1-adamantylamino)-3-(pyrimidin-5-ylmethylideneamino)benzoate
• InChIKey: DFENTOUMMDWZAF-UHFFFAOYSA-N
• INCHI: 1S/C26H32N4O2/c1-25(2,3)32-24(31)21-4-5-22(23(9-21)29-15-20-13-27-16-28-14-20)30-26-10-17-6-18(11-26)8-19(7-17)12-26/h4-5,9,13-19,30H,6-8,10-12H2,1-3H3
• Isomere SMILES: CC(C)(C)OC(=O)C1=CC(=C(C=C1)NC23CC4CC(C2)CC(C4)C3)N=CC5=CN=CN=C5
• PubChem CID: 91801200
• Molekulargewicht: 432.56

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Aminobenzoic acids and derivatives Aniline and substituted anilines Benzoyl derivatives Phenylalkylamines Secondary alkylarylamines Pyrimidines and pyrimidine derivatives Heteroaromatic compounds Amino acids and derivatives Carboxylic acid esters Shiff bases Monocarboxylic acids and derivatives Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aminobenzoic acid or derivatives - Benzoate ester - Benzoyl - Aniline or substituted anilines - Phenylalkylamine - Secondary aliphatic/aromatic amine - Pyrimidine - Heteroaromatic compound - Amino acid or derivatives - Shiff base - Carboxylic acid ester - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Secondary amine - Aldimine - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Imine - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Amine - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Solubility (25°C) In vitro DMSO: 5 mg/mL (11.55 mM); Ethanol: 2 mg/mL (4.62 mM); Water: Insoluble
• Empfindlichkeit: Light sensitive
• Molekulargewicht: 432.600 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 432.253 Da
• Monoisotopic Mass: 432.253 Da
• Topological Polar Surface Area: 76.500 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 668.000
• 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 item-specific, validated application protocols are provided for SRS16-86.

General starting points for small-molecule screening (not item-specific):

• Biochemical assays: Prepare a 10–50 mM DMSO stock. Perform serial dilutions in DMSO, then transfer to assay buffer to achieve desired final concentrations with ≤0.1–0.5% DMSO. Include vehicle and positive/negative controls. Incubation times and temperatures depend on the target assay.
• Cell-based assays: Confirm media compatibility and cytotoxicity of vehicle. Typical starting concentration ranges: 0.03–30 µM in 0.1% DMSO. Monitor for precipitation under culture conditions.
• Analytical QC before use: Verify identity/purity via LC–MS and HPLC. If potency comparisons are critical, quantify exact stock concentration (e.g., by qNMR or UV with known ε if available).

Note: These are general guidelines; optimize parameters for your specific system. Consult institutional SOPs and the SDS for handling details.

Biological Roles

Item-specific biological function, target, or pathway information is not provided for SRS16-86.

What can be inferred (general, not item-specific):

• As a member of a small-molecule/compound library, SRS16-86 may be used as a tool compound candidate for probing biochemical pathways, phenotypic responses, or target engagement once a specific interaction is discovered.
• Without a disclosed structure and target, no claims can be made regarding mechanism, selectivity, or on-/off-pathway effects.

Recommended practices:

• Conduct orthogonal assays to confirm activity and rule out assay interference (redox cycling, fluorescence, aggregation).
• Perform concentration-response studies with appropriate vehicle controls and maximum tolerated DMSO levels for the assay system.
• Consider preliminary ADME profiling (solubility, stability in assay buffer, microsomal stability, permeability) only after identity/purity verification.

Note: No medical or clinical claims are made; this product is for research use only, per Product Data.

Buffer Applications

Not typically applicable. SRS16-86 is not a buffering agent and no pKa information is provided. For experiments involving this compound in aqueous systems, choose buffers based on assay requirements (e.g., PBS, HEPES, Tris) and assess compound solubility by preparing concentrated DMSO stocks followed by controlled dilution into the chosen buffer with vigorous mixing to prevent precipitation.

Green Alternatives

Because SRS16-86 is a small-molecule screening compound rather than a process solvent or reagent, “green alternatives” considerations primarily relate to solvent choices for stock preparation, analytical sample prep, and assay dilution.

General greener-solvent guidance (not item-specific):

• Prefer DMSO over DMF/NMP for initial stocks where assay compatibility allows; DMSO is widely accepted and has a favorable EHS profile relative to dipolar aprotics like DMF/NMP.
• Use ethanol or methanol for intermediate polarity compounds when feasible; these are more benign than chlorinated solvents and often acceptable for analytical prep.
• Replace acetonitrile with ethanol/water blends for some LC methods where resolution permits, or optimize gradients to minimize ACN consumption.

Tradeoffs:

• DMSO is hygroscopic; water uptake can affect concentration and freezing behavior.
• Ethanol/methanol may limit solubility for highly lipophilic compounds and can interfere with certain bioassays.
• ACN reduction may impact chromatographic performance; method redevelopment may be required.

Illustrative comparison (general):

• DMSO: Broad solvency, moderate EHS; common in screening.
• DMF/NMP: Strong solvency but higher toxicity concerns; avoid unless necessary.
• EtOH/MeOH: Greener, volatile, lower solvency for hydrophobes.

Recommendation: Start with DMSO stocks, minimize solvent volumes in assays (≤0.1–0.5% v/v), and select greener alternatives for analytics when method performance remains acceptable.

Pharmaceutical Uses

No pharmacopeial status or excipient role is provided for this item. SRS16-86 is supplied for research use only and is typically employed in discovery screening and mechanistic studies.

General formulation considerations for research (not item-specific):

• For in vitro work, prepare DMSO stocks and dilute into media/buffer keeping final DMSO at ≤0.1–0.5% v/v, as tolerated by the system.
• For preclinical exploratory studies (non-clinical, research only), simple vehicles may include aqueous buffer with cosolvent/surfactant (e.g., DMSO/PEG400/Tween-80), but composition must be optimized empirically after confirming identity and purity. No recommendations are made for any in vivo use.

Compliance note: This product is not intended for human or veterinary use, drug substance manufacture, or diagnostic procedures.

Physical Properties

Item-specific physicochemical data are not provided in the Product Data.

• 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 specified for this item; refer to CoA/Spec Sheet.
• pKa/logP/logD: Not specified for this item; refer to CoA/Spec Sheet.
• Aqueous/organic solubility: Not specified for this item; refer to CoA/Spec Sheet.

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

• For small-molecule screening solids, initial solubilization is often performed in anhydrous DMSO (e.g., 10–50 mM stock), followed by dilution into assay buffers.
• If the compound is supplied as an oil or low-melting solid, pre-chill before aliquoting and use positive-displacement tips to improve dosing accuracy.
• Determine empirical solubility in a panel of solvents (DMSO, DMF, MeOH, EtOH, acetonitrile, PBS with cosolvent) using a small mass balance experiment and LC–UV to assess precipitation upon dilution.
• If UV properties are unknown, scan 200–400 nm to avoid absorbance overlap in spectrophotometric assays.

Note: Treat all property values as unknown until verified locally or via the CoA/SDS.

Quality and Grades

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

Interpretation and best practices (general guidance for small-molecule library compounds):

• Library/Screening Grade: Typically intended for discovery biology, assay development, and SAR triage. Purity is often ≥90–95% by HPLC/LC–MS, but exact thresholds must be confirmed on the CoA for this specific SKU.
• Identity Confirmation: Suppliers often provide LC–MS and/or 1H NMR. If your application requires quantitative potency comparisons, verify purity and counter-ions/water content locally.
• Stabilizers/Additives: Not indicated in the Product Data. If present (e.g., acid salts or antioxidants), they will be listed on the CoA/SDS. Absence cannot be assumed.
• UV/Fluorescence Background: For HTS/biophysical assays, low UV background and minimal intrinsic fluorescence may be desired; evaluate spectroscopic profiles locally when item-specific data are unavailable.

Documentation to request/consult:

• CoA for batch-specific purity, identity, and residual solvents.
• SDS for hazards and handling instructions.
• Spec Sheet for any additional analytical data or formulation notes.

Reaction and Applications

This product is cataloged as a small-molecule library member rather than a synthetic reagent. No item-specific reactivity or transformation data are provided.

Research applications (general, non-item-specific):

• Biochemical and cell-based screening for pathway interrogation and hit identification.
• Assay development and optimization, including counter-screening to assess assay interference.
• Mechanism-of-action investigations after target deconvolution (chemoproteomics, thermal shift, CETSA, DARTS), where applicable.
• SAR expansion: if structure is available, analog design and profiling can follow initial activity observations.

Analytical considerations:

• Confirm identity and purity prior to biological testing (LC–MS, HPLC purity, NMR when feasible).
• Assess aggregation (e.g., detergent sensitivity, dynamic light scattering) to avoid PAINS/colloid artifacts.
• Evaluate redox activity and autofluorescence if the readout is spectroscopic.

Note: No specific named reactions or synthetic uses are indicated for SRS16-86 in the Product Data. If you plan to use it as a starting material or intermediate, obtain the full structure and verify functional group compatibility beforehand.

Reaction Conditions

Not applicable for this item’s primary use. No item-specific reaction conditions, catalysts, temperature ranges, or yields are provided, and the compound is not positioned as a synthetic reagent in the Product Data.

If employing SRS16-86 in analytical or bioassay workflows (general guidance):

• Stock preparation: Dissolve in anhydrous DMSO at 10–50 mM; verify complete dissolution by visual inspection and, if critical, by LC–UV.
• Dilution: Add to assay buffer/media with vigorous mixing; maintain final DMSO ≤0.1–0.5% v/v.
• Light/temperature control: Protect from light and avoid prolonged warming above ambient unless stability is confirmed.

Safety and Handling

Safety classification for this specific item is not provided.

• GHS Classification: Not specified for this item; refer to SDS.
• Signal Word / H-Statements / Pictograms: Not specified for this item; refer to SDS.

Known storage constraints (from Product Data):

• Store at −20°C.
• Protect from light.
• Shipped in an ice chest with ice pads (keep cold chain where feasible upon receipt).

General laboratory precautions (good practice, not item-specific):

• Handle in a chemical fume hood. Avoid inhalation of dust/aerosols and skin/eye contact.
• Wear appropriate PPE: lab coat, safety glasses, and chemically resistant gloves (e.g., nitrile). For weighing fine powders, consider a mask/respirator per institutional policy.
• Avoid incompatible conditions until structure is confirmed; as a conservative default, keep away from strong oxidizers, strong acids/bases, and sources of ignition.
• In case of exposure: rinse affected area with water for 15 minutes and seek medical attention per institutional SOPs.
• Waste disposal: collect organic waste containing DMSO/organic cosolvents in halogen-free organic waste unless local rules specify otherwise.

Authoritative source: Always consult the product’s SDS for definitive hazard, first-aid, firefighting, spill response, and disposal guidance.

Solvent Selection

Item-specific solubility data are not provided. The guidance below reflects common practice for small-molecule screening compounds.

Recommended primary solvent for stocks (general):

• DMSO: Often the first choice for 10–50 mM stocks due to broad solvency and assay compatibility at ≤0.1–0.5% v/v final.

Secondary options for solubility challenges (empirical testing advised):

• DMF or NMP: Higher solvency than alcohols; consider for secondary stocks if DMSO solubility is limited.
• Alcohols (MeOH, EtOH): Useful for intermediate polarity compounds and for analytical sample prep; watch for protein denaturation in bioassays.
• Acetonitrile: Good for LC sample prep; can be mixed with water for injections.

Practical tips:

• Warm gently (≤40°C) and vortex/sonicate to aid dissolution; avoid prolonged heating or light exposure per storage guidance.
• For aqueous use, prepare a DMSO stock and dilute into buffer with vigorous mixing; include surfactant (e.g., 0.01–0.05% Tween-20) if precipitation occurs and assay tolerates it.
• Filter through 0.22 µm PTFE/NY if particles persist (verify no adsorption losses).

Small comparison (general, not item-specific):

• DMSO: Broad solvency, biocompatible at low %; hygroscopic.
• DMF: Strong solvent; more restrictive in bioassays; higher toxicity concerns.
• MeOH/EtOH: Lower toxicity; may limit solubility of hydrophobes; volatile.
• ACN: LC-friendly; limited for hydrophobes without water-miscible cosolvents.

Storage and Reconstitution

From Product Data (item-specific):

• Storage: Store at −20°C.
• Light sensitivity: Protect from light.
• Shipping: Ice chest with ice pads (maintain cold chain where practicable upon receipt).

General reconstitution guidance (not item-specific):

• Allow the container to equilibrate to room temperature in the dark before opening to minimize moisture condensation.
• Prepare concentrated stocks in anhydrous DMSO (e.g., 10–50 mM) unless the Spec Sheet indicates otherwise. Record exact mass and final volume for accurate concentration.
• Aliquot stocks into light-protective, low-bind tubes to avoid repeated freeze–thaw; store at −20°C or below. Avoid frost-free freezers that cycle temperatures.
• Thaw aliquots on ice and use promptly. Discard aliquots showing precipitation or discoloration unless stability has been verified analytically.
• Stability/shelf life: Not specified for this item; refer to CoA/Spec Sheet.

Research use note: For research use only. Always consult the SDS for definitive handling and stability information.

Structure and Identity

Brief overview: SRS16-86 is listed as a small-molecule library member intended for research screening and discovery workflows. Detailed structural identifiers are not provided in this item’s listing.

• SKU: S414493
• Product Name: SRS16-86
• CAS: 1793052-96-6
• PubChem CID: 91801200 (catalog reference)
• InChIKey: 61833 (as provided; format appears truncated—verify on CoA/SDS)
• 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 (general statement):

• Item-specific functional groups, ring systems, and stereochemistry are not provided in the Product Data. No reliable 2D/3D structural description can be given without the SMILES/InChI or a structure file.

Professional guidance:

• For unequivocal identification, consult the Certificate of Analysis (CoA), SDS, or authoritative databases using the CAS and CID above.
• If working under structure-blind screening conditions, treat the compound as an unknown small molecule and document all analytical confirmations performed locally (HRMS, 1H/13C NMR, LC–MS purity, HPLC retention time, UV profile).

Synthetic Utility

Not typically applicable. SRS16-86 is listed as a screening-library small molecule rather than a synthetic building block or reagent. Without a disclosed structure or functional group information, no reliable guidance can be provided on its use in bond-forming reactions, protecting-group strategies, or retrosynthetic planning. If you intend to repurpose it synthetically, obtain the complete structure, confirm identity, and evaluate functional group compatibility before attempting transformations.

Target Specificity

Not specified for this item; refer to CoA/Spec Sheet. No antigen, enzyme, receptor, or pathway specificity is provided in the Product Data for SRS16-86. Users should determine target engagement empirically using orthogonal methods (binding assays, thermal shift, chemoproteomics) as appropriate for their research.