Dioxidine - ≥95% , CAS No.17311-31-8

CAS: 17311-31-8 Cat. No.: D1072584 Formula: C₁₀H₁₀N₂O₄ Peso molecolare: 222.2 Numero EC: 106-233-5 PubChem CID: 28467

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥95%

Nomi e identificatori

Sorrisi canonici

C1=CC=C2C(=C1)N(C(=C([N+]2=O)CO)CO)[O-]

IUPAC Name

[3-(hydroxymethyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methanol

InChIKey

DOIGHQCAQBRSKI-UHFFFAOYSA-N

INCHI

1S/C10H10N2O4/c13-5-9-10(6-14)12(16)8-4-2-1-3-7(8)11(9)15/h1-4,13-14H,5-6H2

Isomeri SMILES

C1=CC=C2C(=C1)N(C(=C([N+]2=O)CO)CO)[O-]

PubChem CID

28467

Peso molecolare

222.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinoxalines
• Alternative Parents: Pyrazinium compounds Pyrazines Benzenoids Heteroaromatic compounds Azacyclic compounds Primary alcohols Organopnictogen compounds Organonitrogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoxaline - Pyrazine - Pyrazinium - Benzenoid - Heteroaromatic compound - Azacycle - Alcohol - Hydrocarbon derivative - Organic oxide - Organic zwitterion - Organopnictogen compound - Aromatic alcohol - Organic oxygen compound - Organic nitrogen compound - Primary alcohol - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as quinoxalines. These are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine ring.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 222.200 g/mol
• XLogP3: -0.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 222.064 Da
• Monoisotopic Mass: 222.064 Da
• Topological Polar Surface Area: 86.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 299.000
• 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 bioanalytical or imaging protocols are provided for this item.

General small-molecule handling in screening workflows:

• Prepare a 10–50 mM DMSO stock solution (if soluble), sterile-filter if needed (0.22 µm PTFE for organic solutions). Verify concentration by weight-in or, for chromophores, by UV if extinction coefficient is known (not provided here).
• Aliquot into single-use volumes to avoid freeze–thaw. Store sealed to minimize moisture/oxygen pickup.
• For plate-based assays, maintain consistent final DMSO percentage across wells. Include vehicle controls and, where applicable, positive/negative control ligands.
• Confirm absence of aggregation or assay interference by orthogonal assays and detergent controls.

Always adapt to your institutional SOPs and the compound’s SDS/CoA.

Biological Roles

• Biological function/targets: Not specified for this item; refer to primary literature for CAS 17311-31-8 or internal assay data.
• Metabolism/biotransformation: Not specified for this item.

General research context:

• As a member of a small-molecule library, this compound may be used as a chemical probe candidate in target- or phenotype-driven studies. Any inferred biological roles must be established experimentally for this item and cannot be assumed from the product name alone.
• When deploying in biological systems, characterize: purity (HPLC), identity (MS/NMR), solubility in the assay matrix, chemical stability over the assay time frame, and potential aggregation (check with detergent control or dynamic light scattering).
• Report vehicle controls (e.g., DMSO ≤0.5–1% v/v) and conduct orthogonal assays to rule out assay interference chemistry (AIC), such as redox cycling, fluorescence interference, or covalent reactivity, which can be scaffold-dependent.

Research use only: This material is not intended for diagnostic, therapeutic, or clinical use.

Buffer Applications

This product is a small-molecule library compound and is not a buffering agent. No standard buffer systems apply.

Practical notes:

• If preparing aqueous working solutions for biochemical assays, use an appropriate assay buffer (e.g., PBS, HEPES, Tris) validated for your biological target. Maintain consistent pH and ionic strength across vehicle controls and treated samples.
• Confirm compound stability in the chosen buffer over the assay duration (monitor for precipitation or degradation by LC/MS).

Green Alternatives

Without item-specific solvent or processing requirements, greener practice considerations focus on stock preparation and workup:

• Prefer aqueous buffers with minimal DMSO where feasible (≤0.5% v/v) to reduce solvent load in bioassays.
• When organic solvents are needed, prioritize greener choices where compatible with solubility and stability: ethanol and 2-propanol over DMF/DMF alternatives; ethyl acetate over chlorinated solvents for extractions; supercritical CO2 for preparative cleaning (where available).

Illustrative solvent comparison (general guidance):

• Ethanol: renewable, low toxicity; may impact certain enzymes/cells at higher %.
• 2-MeTHF vs. THF: 2-MeTHF is bio-based and less peroxide-prone; use only if the compound is soluble and stable (check CoA and perform pilot tests).
• EtOAc vs. DCM: EtOAc is less hazardous and has favorable EHS metrics; ensure adequate solubility and chromatographic performance.

Waste minimization:

• Prepare concentrated master stocks to limit solvent volumes, then aliquot to reduce repeat thaw cycles and waste.
• Use microscale assay formats and sealed plates to minimize evaporative losses and emissions.

Note: Select solvents and conditions based on verified solubility/stability of this exact item; do not substitute purely on general guidance.

Pharmaceutical Uses

• Pharmacopeial/excipient status: Not specified for this item; not listed in the provided Product Data.
• Intended use: For research use only (as stated). Not for human or veterinary use, not for clinical or diagnostic applications.

Formulation research context (general):

• In preclinical discovery labs, compounds from screening libraries are commonly formulated as DMSO concentrates and subsequently diluted into assay-compatible vehicles. If moving toward in vivo exploratory studies, determine solubility profiles across PEG/cremophor/cyclodextrin/acid-base cosolvent systems, and fully qualify impurity profiles. Such work is outside the scope of this catalog listing and requires additional documentation and regulatory assessment.

Physical Properties

Item-specific properties:

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

General/literature guidance (non-item-specific):

• Small-molecule library members are often supplied as solids or concentrated DMSO solutions. If solid, typical reconstitution solvents include DMSO, DMF, acetonitrile, ethanol, or buffered aqueous mixtures depending on polarity and ionizability (evaluate with a quick solubility screen at 1–10 mg/mL).
• If the compound contains heteroatoms and aromaticity (as the name may suggest), moderate polarity and hydrogen-bonding potential are possible; DMSO is typically a reliable primary solvent for stock solutions used in screening.
• Always verify actual properties against the lot-specific CoA; do not apply generic values to experimental design.

Quality and Grades

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

Interpretation and guidance:

• In the absence of an explicit grade (e.g., “analytical,” “HPLC,” “screening library”), rely on the lot-specific Certificate of Analysis (CoA) for purity assay (e.g., HPLC/GC), identity confirmation (NMR/MS/HRMS), residual solvent, and water content. Aladdin typically reports these per-lot analytical metrics on the CoA.
• If intended for HTS or medicinal chemistry, verify UV background (if relevant), LC-MS ionization behavior, and plate compatibility; some screening compounds require low-peroxide/low-UV absorbance solvents for stock preparation—consult the CoA and SDS.
• Stabilizers, metal limits, or inhibitor content are not listed in the provided Product Data. If such controls are critical for your workflow (e.g., photolability, redox sensitivity), contact Technical Support for additional documentation or select a defined “HPLC grade” solvent for stock solution prep.

Recommendation:

• Request CoA prior to use in regulated analytical methods. For bioassay screening, confirm that purity and identity thresholds meet internal requirements (commonly ≥95% by HPLC for primary screening; specify your needs).

Reaction and Applications

Manufacturer application scope: not specified beyond inclusion in a small-molecule/compound library; therefore, primary uses are in discovery research.

Research applications (general for library compounds):

• Chemical biology and HTS: preparation of DMSO stocks for target- or phenotype-based screens; hit validation and SAR follow-up. Confirm purity/identity by LC-MS/NMR before use.
• Analytical reference: may serve as a reference standard for method development (LC/LC-MS retention time, response factor) once identity and purity are confirmed.
• Probe development: structure-activity exploration, scaffold hopping, and fragment-to-lead evolution if physicochemical properties are suitable (assess cLogP, TPSA, solubility once data are available).

Synthetic applications:

• With structure unspecified, no particular named reactions can be recommended. If the compound contains heteroaromatic N-oxide functionality (literature context), derivatives can sometimes participate in electrophilic substitutions or N→O functional group manipulations; do not assume this applies to this CAS without confirmation.

Practical tips:

• Maintain traceability from vial to assay plate (barcode/lot). Avoid multiple freeze–thaw cycles of DMSO stocks; aliquot to single-use volumes. Confirm stability in assay buffer (precipitation check) before screening.

Reaction Conditions

No reaction conditions are specified for this catalog item, which is offered as a small-molecule library compound rather than a reagent.

General literature guidance (if derivatization is contemplated after structure verification):

• Solvents: anhydrous DMSO, DMF, MeCN, toluene, or alcohols, selected per functional group compatibility.
• Temperatures: 0–120°C depending on transformation; monitor by TLC/LC-MS.
• Catalysts/bases: If cross-couplings are applicable (structure-dependent), typical systems include Pd(0/II) with phosphine ligands, bases such as K2CO3, Cs2CO3, or NaOtBu; for substitutions on activated heteroaromatics, milder bases (Et3N, DIPEA) may suffice.
• Expected yields/times: Highly structure-dependent; perform small-scale scouting reactions first. All such conditions must be tailored once the exact functional groups of CAS 17311-31-8 are confirmed.

Do not apply generic conditions to this material without a verified structure and preliminary reactivity tests.

Safety and Handling

Authoritative data:

• 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 safety (good practice; not a substitute for SDS):

• Use in a chemical fume hood. Wear appropriate PPE: lab coat, nitrile gloves, splash goggles. Avoid inhalation of dust/aerosols and skin/eye contact.
• Storage incompatibilities should be assessed from SDS. In the absence of item-specific data, segregate from strong oxidizers/reductants, strong acids/bases, and sources of ignition until the exact chemical behavior is known.
• If the compound is an N-oxide (literature naming suggests this class), avoid contact with strong reducing agents and heated alkaline media; however, confirm reactivity for this exact CAS on the SDS before applying.
• First aid (overview): upon skin/eye contact, rinse with water for at least 15 minutes; if inhaled, move to fresh air; if ingested, do not induce vomiting—seek medical attention. Provide the SDS to responders.
• Spill response: avoid breathing dust, contain and collect with inert absorbent, and dispose per institutional hazardous waste procedures.

Always defer to the Aladdin SDS and institutional EHS guidance for this specific catalog item.

Solvent Selection

Item-specific solubility is not provided. The following is general guidance for small-molecule library members:

• Primary stock solvent: DMSO is typically preferred due to broad solubilizing power and assay compatibility at ≤0.5–1% v/v in most biochemical/cell assays.
• Alternative solvents: DMF, acetonitrile, ethanol/IPA, or mixed aqueous buffers with co-solvent. Begin with a tiered screen (DMSO → DMF → MeCN → EtOH) at 10 mg/mL; heat gently (≤40–50°C) and sonicate as needed. Filter if particulates persist.
• Aqueous work: If ionizable groups are present (unknown here), buffered solutions at pH 2–3 (for basic centers) or pH 8–9 (for acidic centers) with 5–20% co-solvent can improve solubility; verify compound stability vs. pH prior to use.
• Volatility: Unknown. Until specified, treat as non-volatile solid/liquid and avoid evaporative concentration losses. If preparing dry films from DMSO, note potential for residual solvent retention.

Comparison (general):

• DMSO vs. DMF: DMSO offers superior assay compatibility; DMF can improve solubility for certain polar aromatics but is less favored biologically.
• MeCN vs. EtOH: MeCN has lower viscosity and higher volatility (useful for LC/MS); ethanol can aid with hydrophobic moieties but may affect some bioassays.

Always confirm final solvent choice against the CoA/SDS and conduct a small-scale solubility/stability test before committing to large preparations.

Storage and Reconstitution

Storage conditions (item-specific):

• Storage: Room temperature (per Product Data). Protect from moisture and direct light as a general precaution for small molecules.
• Shipped in: Not specified for this item; refer to CoA/Spec Sheet.

Reconstitution (general guidance):

• If supplied as a solid: Bring to room temperature in a desiccated environment before opening. For screening use, dissolve in anhydrous DMSO to prepare a 10–50 mM master stock. Sonication and gentle warming (≤40–50°C) may assist dissolution. If aqueous use is required, dilute the DMSO stock into buffer while mixing to avoid precipitation.
• If supplied in solution: Mix gently before aliquoting. Avoid repeated freeze–thaw; prepare single-use aliquots.

Stability considerations:

• Without item-specific data, assume typical small-molecule sensitivities: hydrolysis/oxidation/photolysis are possible. Store tightly closed, under inert atmosphere if long-term storage is planned. Periodically check by LC/MS or HPLC for degradation.

Research use only: Follow the SDS for definitive handling and storage guidance.

Structure and Identity

• Item name: Dioxidine (SKU: D1072584)
• CAS: 17311-31-8
• Category: Small-molecule compound (library member)
• 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.
• InChIKey: 68656 (truncated/partial in product data); full key not specified for this item; refer to CoA/Spec Sheet.
• PubChem CID: 28467 (per Product Data)

Structural features (general, literature context):

• The name “Dioxidine” is used in the literature for heteroaromatic N-oxide chemotypes; however, the exact substitution pattern and functional groups for CAS 17311-31-8 are not specified here. Do not assume specific structural motifs without consulting the CoA/SDS or a primary registry (CAS/PubChem) entry.
• 2D description: Not specified for this item; refer to CoA/Spec Sheet.

Notes:

• For unambiguous identity confirmation, consult the Certificate of Analysis and SDS for this specific lot and cross-check with CAS 17311-31-8 and PubChem CID 28467.

Synthetic Utility

• Item role: Supplied as a discrete small molecule for screening/reference work, not as a synthetic reagent.

General guidance (non-item-specific):

• If structural confirmation indicates heteroaromatic functionality, derivatization may be possible via electrophilic/nucleophilic aromatic substitutions, cross-couplings (if suitable handles are present), or N→O interconversions (for N-oxides). These are literature considerations only and must not be assumed for CAS 17311-31-8 without verified structure.
• For analytical/synthetic method development, confirm compatibility with common transformations (e.g., protection/deprotection, mild reductions/oxidations) on milligram scale before scale-up.

Recommendation:

• Treat this compound primarily as a finished entity for bioassay or analytical reference. For any planned chemical modification, obtain full structural data (CoA package, NMR, HRMS) to design appropriate conditions.

Target Specificity

Not applicable. This product is not an antibody or biologic. No target, epitope, clone, or species reactivity information is provided or relevant to this small-molecule library item.

Domande frequenti

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

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

The CAS Number is 17311-31-8, the molecular formula is C10H10N2O4, and the molecular weight is 222.2 g/mol. InChIKey DOIGHQCAQBRSKI-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.