Y06036 - ≥98% , CAS No.1832671-96-1

CAS: 1832671-96-1 Cat. No.: Y412334 Formula: C₁₆H₁₅BrN₂O₅S Molecular Weight: 427.27 PubChem CID: 134159768

GRADE & PURITY ≥98%

Synonyms

Benzenesulfonamide,5-​bromo-​2-​methoxy-​N-​(6-​methoxy-​3-​methyl-​1,​2-​benzisoxazol-​5-​yl)​-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

Y06036 Y06036 (Compound 6i) is a potent and selective inhibitor of BET with antitumor activity. Y06036 binds to the BRD4(1) bromodomain with Kd of 82 nM.

Targets

BET ; BRD4 (1) (Cell-free assay) ; 82 nM(Kd)

Specifications

Synonyms

Benzenesulfonamide,5-​bromo-​2-​methoxy-​N-​(6-​methoxy-​3-​methyl-​1,​2-​benzisoxazol-​5-​yl)​-

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Y06036 (Compound 6i) is a potent and selective inhibitor of BET with antitumor activity. Y06036 binds to the BRD4(1) bromodomain with Kd of 82 nM.

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.

Purity

≥98%

Product Properties

ALogP

2.969

HBD Count

1

Rotatable Bond

5

Names and Identifiers

Pubchem Sid

504773149

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504773149

Canonical Smiles

CC1=NOC2=CC(=C(C=C12)NS(=O)(=O)C3=C(C=CC(=C3)Br)OC)OC

IUPAC Name

5-bromo-2-methoxy-N-(6-methoxy-3-methyl-1,2-benzoxazol-5-yl)benzenesulfonamide

InChIKey

KVGNGFGTOSOVPB-UHFFFAOYSA-N

INCHI

1S/C16H15BrN2O5S/c1-9-11-7-12(15(23-3)8-14(11)24-18-9)19-25(20,21)16-6-10(17)4-5-13(16)22-2/h4-8,19H,1-3H3

Isomeric SMILES

CC1=NOC2=CC(=C(C=C12)NS(=O)(=O)C3=C(C=CC(=C3)Br)OC)OC

PubChem CID

134159768

Molecular Weight

427.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Sulfanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Sulfanilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfanilides
• Alternative Parents: Benzenesulfonamides Methoxyanilines Benzisoxazoles Benzenesulfonyl compounds Phenoxy compounds Methoxybenzenes Anisoles Bromobenzenes Alkyl aryl ethers Organosulfonamides Aryl bromides Isoxazoles Heteroaromatic compounds Aminosulfonyl compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Sulfanilide - Benzenesulfonamide - Benzenesulfonyl group - Methoxyaniline - Benzisoxazole - Phenoxy compound - Methoxybenzene - Phenol ether - Anisole - Halobenzene - Bromobenzene - Alkyl aryl ether - Organosulfonic acid amide - Aryl halide - Aryl bromide - Heteroaromatic compound - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Isoxazole - Azole - Oxacycle - Azacycle - Organoheterocyclic compound - Ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
• 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)

BRD4 Tchem Bromodomain-containing protein 4 (2 Activities)

Discover Target: BRD4

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

DU-145 (51482 Activities)

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HT-29 (80576 Activities)

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MCF7 (126967 Activities)

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NCI-H1975 (4994 Activities)

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PC-3 (62116 Activities)

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U2OS (164939 Activities)

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A549 (127892 Activities)

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Hs-578T (29457 Activities)

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LNCaP (8286 Activities)

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HeLa (62764 Activities)

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MV4-11 (7307 Activities)

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CWR22R (2180 Activities)

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HFL1 (586 Activities)

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EP300 Tchem Histone acetyltransferase p300 (1259 Activities)

Discover Target: EP300

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KAT2B Tchem Histone acetyltransferase PCAF (884 Activities)

Discover Target: KAT2B

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CREBBP Tchem CREB-binding protein (1602 Activities)

Discover Target: CREBBP

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

BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)

Discover Target: BRD4

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

BRD2 Tchem Bromodomain-containing protein 2 (1296 Activities)

Discover Target: BRD2

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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)

Discover Target: BAZ2B

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BRDT Tchem Bromodomain testis-specific protein (576 Activities)

Discover Target: BRDT

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BRD3 Tchem Bromodomain-containing protein 3 (1086 Activities)

Discover Target: BRD3

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BRD1 Tchem Bromodomain-containing protein 1 (256 Activities)

Discover Target: BRD1

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BRD9 Tchem Bromodomain-containing protein 9 (684 Activities)

Discover Target: BRD9

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

TAF1 Tchem Transcription initiation factor TFIID subunit 1 (441 Activities)

Discover Target: TAF1

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

ASH1L Tbio Histone-lysine N-methyltransferase ASH1L (468 Activities)

Discover Target: ASH1L

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

LNCaP C4-2B (271 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 85 mg/mL (198.93 mM); Water: Insoluble; Ethanol: Insoluble
• DMSO(mg / mL) Max Solubility: 85
• DMSO(mM) Max Solubility: 198.937440026213
• Water(mg / mL) Max Solubility: ＜1
• Molecular Weight: 427.300 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 425.989 Da
• Monoisotopic Mass: 425.989 Da
• Topological Polar Surface Area: 99.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 557.000
• 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 protocols are provided for Y06036. The following generic guidance may help initiate handling and screening workflows for small molecules.

• Stock solution preparation: Dissolve in DMSO at 10–50 mM; vortex/sonicate as needed. Filter through 0.22 µm PTFE for particulate removal if compatible.
• Aliquoting: Dispense single-use aliquots (10–50 µL) to avoid freeze–thaw. Label with lot number, concentration, and date.
• Assay setup: Include vehicle controls matched for final DMSO content; run a dilution series (e.g., 10-point, 1:3 serial dilution) for EC50/IC50 determination.
• Stability checks: Reassess by LC-MS/HPLC after assay to confirm integrity. Discard solutions showing significant degradation or precipitation.

For any specialized application (e.g., crystallography soaks, electrophysiology, enzymology), tailor solvent, concentration, and buffer based on preliminary solubility/stability testing. Consult the CoA/SDS for any item-specific constraints.

Biological Roles

The biological roles and molecular targets of Y06036 are not provided. Without a structure or bioactivity annotation, no specific mechanism or pathway can be asserted for this item.

General considerations for small-molecule library members (general knowledge)

• Such compounds are often screened in biochemical or cell-based assays to identify tool molecules that modulate enzymes, receptors, ion channels, or protein–protein interactions.
• If used in biology, prepare DMSO stocks and perform serial dilution to minimize vehicle effects. Include matched vehicle controls and verify compound stability in assay buffers and at incubation temperatures.
• Assess potential aggregation (use Detergent controls/Turbidimetry), pan-assay interference (PAINS), autofluorescence, and redox activity to avoid false positives.
• Confirm hits with orthogonal assays and dose–response curves; verify identity and purity post-assay by LC-MS.

No clinical or therapeutic claims are made or implied; this product is for research use only.

Buffer Applications

This item is not described as a buffering agent and lacks ionization data (pKa) or functional-group information. Therefore, standard buffer-system guidance does not apply directly.

If the compound is to be used in biological buffers (as a solute or tool compound):

• Prepare concentrated DMSO stocks and dilute into the desired buffer while maintaining acceptable final DMSO percentages for the assay.
• Verify solubility and stability in your target buffer over the experimental time frame (monitor by LC-MS or HPLC).

For buffer preparation guidance, refer to established systems (PBS, HEPES, Tris, MOPS), but these are not specific to Y06036.

Green Alternatives

Item-specific solvent and process conditions are not available, so green chemistry recommendations are necessarily general.

General greener practices for small-molecule work (general knowledge)

• Prefer water or aqueous mixtures where feasible. When organic solvent is required, consider bio-derived or lower-toxicity options such as 2-MeTHF, cyclopentyl methyl ether (CPME), ethyl acetate, isopropanol, or propyl acetate, balancing performance with safety and waste minimization.
• Replace chlorinated solvents (e.g., DCM, CHCl3) with EtOAc, MeTHF/CPME, or toluene where separation/polarity allow.
• Use microscale reactions and high-concentration conditions to reduce solvent volumes; employ flow chemistry or telescoped sequences to cut workups.
• Evaluate energy use: ambient temperature and open-air oxidations (where compatible) can lower footprint relative to cryogenic or high-temperature steps.

Tradeoffs to consider

• 2-MeTHF/CPME provide hydrophobic ether environments and improved safety relative to THF but may have different solubility and azeotrope behavior.
• Aqueous media can simplify workups but may introduce hydrolysis risks for labile functionalities.

Tailor choices once the structure and solubility profile of Y06036 are confirmed via CoA/testing.

Pharmaceutical Uses

No excipient status, pharmacopeial monograph, or formulation role is provided for Y06036. Without structure and specifications, pharmaceutical manufacturing or excipient applications cannot be assigned.

General note

• Compounds in discovery libraries may be explored in pre-formulation screening as research materials. If such work is contemplated, ensure availability of full analytical characterization (identity, purity, residual solvents, solid form/polymorph, moisture content) and conduct forced-degradation studies to map stability. No clinical use is intended or implied; for research use only.

Physical Properties

Item-specific physicochemical parameters have not been supplied in the current listing.

• Appearance: Not specified for this item; refer to CoA/Spec Sheet.
• Melting point (lit./calc.): Not specified for this item; refer to CoA/Spec Sheet.
• Boiling point (lit./calc.): Not specified for this item; refer to CoA/Spec Sheet.
• Density (lit./calc.): 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 (literature/computed): Not specified for this item; refer to CoA/Spec Sheet.
• Solubility profile: Not specified for this item; refer to CoA/Spec Sheet.

General guidance for small-molecule library compounds (general knowledge)

• Begin solubility screening with DMSO (analytical grade) at 10–50 mM; if insoluble, try DMF or mixtures (DMSO:H2O, DMSO:buffer, MeOH, EtOH).
• For solids of unknown MP, minimize heat; sonication and gentle warming (≤40 °C) can aid dissolution if compatible with stability.
• If the compound is hydroscopic or unstable in aqueous media, prepare anhydrous stock solutions under inert gas and aliquot to avoid repeated freeze–thaw cycles.

Note: Definitive numerical specifications must be taken from the product’s CoA/Spec Sheet. Do not treat literature/computed estimates as product specifications.

Quality & Grades

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

Interpretation and implications (general guidance)

• If offered as a screening library compound, typical documentation includes HPLC/UPLC purity, identity confirmation by NMR/HRMS, and sometimes water/volatile content by KF/GC. In absence of explicit numbers, treat the item as “research grade” until documentation is provided.
• For chromatography-sensitive work or bioassays, request UV/Vis trace, residual solvent profile, and any stabilizer information. If a stabilizer is present (e.g., BHT for oxidatively sensitive compounds), it will be noted on the CoA; otherwise assume none.

What to request for QC alignment

• Certificate of Analysis (lot-specific): assay/purity, identity (NMR/HRMS), chromatographic method/trace, residual solvents, and if applicable, chiral purity (ee/er).
• Specification Sheet (product-level): acceptance criteria for purity, identity, and appearance; storage and retest dating.

Note: Do not infer ppm-level impurity limits, metal content, or UV cutoffs—these are item-specific and must be confirmed on the CoA/Spec Sheet.

Reaction & Applications

No manufacturer application notes were supplied beyond category placement in a small-molecule/compound library. Without structural information, specific reaction roles cannot be assigned. The following points provide general, non-item-specific guidance.

• Library compounds are commonly used as reference standards, tool compounds, or screening hits in discovery workflows. Validate identity/purity prior to SAR or mechanistic studies.
• If synthetic elaboration is intended, first determine functional groups by NMR, HRMS, and, if needed, IR. Map out potential liabilities (hydrolysis, oxidation, photolability).
• For scale-up reactions, perform micro-scale test reactions to probe reactivity and stability in candidate solvents and temperatures.
• Workup and purification: plan for inert-atmosphere handling if oxidation-sensitive; choose chromatographic media and eluent systems empirically.

Because no functional groups are provided for Y06036, we do not recommend assuming compatibility with specific reaction families (e.g., cross-couplings, condensations, reductions). Establish reactivity profile experimentally after verifying the complete structure and purity from the CoA.

Reaction Conditions

Specific reaction conditions for Y06036 are not available. Avoid prescriptive parameters until the structure and functional groups are known. General best practices for condition scouting are provided below.

• Solvent screening: explore a polarity range (e.g., toluene, THF/2-MeTHF/CPME, EtOAc, MeCN, DMSO, DMF, IPA) guided by solubility and stability.
• Atmosphere: default to inert gas (N2/Ar) if there is any risk of oxidation or moisture sensitivity.
• Temperature: begin at ambient; escalate stepwise while monitoring by TLC/LC-MS. Avoid extremes until stability is confirmed.
• Catalysts/additives: introduce only after identifying plausible reactive sites. Run blank controls to assess background reactivity.
• Concentration/time: higher concentrations increase rate but may reduce selectivity; use time-course sampling to optimize conversions.

Expected yields and kinetics are entirely structure-dependent and cannot be generalized for this item. Confirm with small-scale trials before scale-up.

Safety & Handling

Authoritative safety data must be taken from the SDS for this exact lot. The listing does not include GHS details.

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

General laboratory precautions (general knowledge)

• Use in a chemical fume hood with standard PPE: lab coat, safety glasses, and appropriate chemically resistant gloves (e.g., nitrile). Avoid inhalation of dust/vapors and skin/eye contact.

• Unknown small molecules may present risks of irritation, sensitization, or systemic toxicity; minimize exposure and avoid aerosolization.

• Storage incompatibilities: Until functional groups are known, avoid strong oxidizers/reducers, strong acids/bases, and nucleophiles/electrophiles. Segregate from peroxidizers and reactive metals as a conservative practice.

• First aid (overview): In case of skin/eye contact, rinse with water for ≥15 minutes and seek medical attention. If inhaled, move to fresh air. If ingested, rinse mouth; do not induce vomiting unless directed by medical personnel.

• Storage per listing: Store at −20 °C. Protect from moisture and light unless the CoA indicates otherwise.

• Always consult the product’s SDS before first use.

Solvent Selection

Because the structure and polarity are not provided, solvent choice must be established empirically. Below are practical starting points for small-molecule handling (general guidance, not product specifications):

• Primary stocks: DMSO at 10–50 mM is standard for screening compounds due to wide solubilizing power and assay compatibility at ≤1% v/v.
• Alternative solvents: DMF, MeOH, EtOH, acetonitrile, or 2-propanol as needed. For very nonpolar compounds, try DCM, THF, toluene, or EtOAc for preparative work (not for bioassays).
• Aqueous use: Prepare a concentrated DMSO stock and dilute into buffer with vigorous mixing, ensuring final DMSO content remains compatible with your assay.
• pH-assisted solubility: If the compound has ionizable groups (unknown here), modest pH adjustments can improve solubility; screen between pH 3–9 using appropriate buffers.

Quick comparison (general considerations)

• DMSO: highest solvency, miscible with water; may affect some assays.
• MeOH/EtOH: volatile, easy to remove; lower solvency breadth.
• ACN: LC-MS friendly; moderate solvency.

Verify solvent compatibility with your downstream method (e.g., spectroscopic windows, LC-MS, bioassay tolerability). Always consult the CoA or perform a small-scale solubility test before scale-up.

Storage & Reconstitution

• Storage Conditions (per listing): Store at −20 °C.
• Shipped In: Ice chest + ice pads.
• Appearance: Not specified for this item; refer to CoA/Spec Sheet.

General guidance for small-molecule solids or DMSO stocks (general knowledge)

• Upon receipt, allow the sealed container to equilibrate to room temperature before opening to minimize moisture condensation. If hygroscopicity is unknown, handle quickly in a low-humidity environment; consider a desiccator or glove box.
• For initial reconstitution, prefer anhydrous DMSO to prepare 10–50 mM stocks unless solubility dictates otherwise. If aqueous use is required, dilute DMSO stocks into buffer with rapid mixing; avoid precipitation.
• Aliquot stock solutions into low-bind tubes, flush headspace with inert gas if oxidation is a concern, and store at −20 °C or below. Avoid repeated freeze–thaw cycles.
• Protect from light if chromophores or photolability are suspected; use amber vials and wrap containers in foil as warranted.

For long-term storage stability, consult the CoA for retest/expiry dating and any item-specific precautions (e.g., moisture sensitivity, need for inert atmosphere, stabilizers). Product is for research use only.

Structure & Identity

Brief overview: This product is listed as a small-molecule library compound. Item-specific structural identifiers are largely not provided in the current listing.

• Product Name (Catalog): Y06036
• SKU: Y412334
• CAS: 1832671-96-1
• PubChem CID: 134159768
• InChIKey: 190520 (note: this appears truncated/non-standard; verify against 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

• Functional groups, ring systems, stereochemistry, and heteroatom content are not specified in the provided data. Without a valid SMILES/InChI, detailed 2D/3D structural description cannot be established.

Practical notes

• If you require unambiguous structure confirmation, request the latest CoA with full identifiers (canonical SMILES, full InChI and InChIKey, MF/MW) and, when applicable, spectral data (1H/13C NMR, HRMS, HPLC/UPLC purity).

Synthetic Utility

Synthetic roles for Y06036 cannot be outlined without its structure or functional-group annotation. The following general considerations may help plan work once the CoA/structure is confirmed.

• Verify functional groups and oxidation state via NMR/HRMS/IR to position the compound within common transformation manifolds (e.g., cross-coupling partners, carbonyl derivatives, heterocycles).
• If chiral, determine enantiomeric composition (ee/er) via chiral HPLC or derivatization; plan stereospecific or stereoconvergent routes accordingly.
• Map chemoselectivity and protecting-group needs before multi-step elaboration. Pilot reactions on milligram scale can reveal sensitivities to base, acid, heat, or light.
• Establish a stability profile (air/moisture/photolysis). If unstable, handle under inert gas and low temperature; store as recommended at −20 °C.

Once the structure is in hand, consult reaction-specific literature to identify suitable catalysts, solvents, and conditions. Do not assume compatibility with any named reaction until verified experimentally.

Target Specificity

Not applicable. This product is not an antibody, protein, or nucleic-acid reagent. No target, epitope, or species reactivity information is provided. If used as a chemical probe, users must independently establish target engagement using appropriate biochemical/biophysical assays.

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1832671-96-1, the molecular formula is C16H15BrN2O5S, and the molecular weight is 427.27 g/mol. InChIKey KVGNGFGTOSOVPB-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.