Agn-PC-0nbpj6 , CAS No.24156-65-8

CAS: 24156-65-8 Cat. No.: A964798 Formula: C₃H₄N₄O₂ Peso molecolare: 128.090

Storage

Room temperature

Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Nomi e identificatori

Sorrisi canonici

CC1=NNC(=N1)[N+](=O)[O-]

IUPAC Name

3-methyl-5-nitro-1H-1,2,4-triazole

InChIKey

AUKCNKCAXZBVAM-UHFFFAOYSA-N

INCHI

1S/C3H4N4O2/c1-2-4-3(6-5-2)7(8)9/h1H3,(H,4,5,6)

Peso molecolare

128.090

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic 1,3-dipolar compounds
    • Classe Allyl-type 1,3-dipolar organic compounds
      • Subclass Organic nitro compounds
        • Level5 C-nitro compounds
          • Level6 Nitroaromatic compounds

• Kingdom: Organic compounds
• Superclass: Organic 1,3-dipolar compounds
• Classe: Allyl-type 1,3-dipolar organic compounds
• Subclass: Organic nitro compounds
• Intermediate Tree Nodes: C-nitro compounds
• Direct Parent: Nitroaromatic compounds
• Alternative Parents: Triazoles Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organonitrogen compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitroaromatic compound - Azole - 1,2,4-triazole - Heteroaromatic compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Organoheterocyclic compound - Azacycle - Organic salt - Organic nitrogen compound - Organic zwitterion - Organic oxygen compound - Organonitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as nitroaromatic compounds. These are c-nitro compounds where the nitro group is C-substituted with an 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

Proprietà chimiche e fisiche

• Peso molecolare: 128.090 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 128.033 Da
• Monoisotopic Mass: 128.033 Da
• Topological Polar Surface Area: 87.400 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 121.000
• 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

Item-specific facts (from Product Data)

• Tested applications, recommended dilutions, positive controls: Not specified for this item; refer to CoA/Spec Sheet.

General laboratory guidance (not item-specific)

• If planning analytical use, validate sample prep (solvent, concentration, filtration) and instrument parameters (e.g., LC gradient, MS source) with a small pilot run.
• For biochemical uses, confirm compatibility with buffer components, pH, ionic strength, and storage additives. Perform a mini-titration to identify optimal concentrations.

Documentation

• Record lot number, preparation details, and storage conditions to support reproducibility.

Biological Roles

Applicability note

• No structural or biochemical information is provided for this item; biological functions, pathways, or interactions cannot be ascribed.

General considerations (not item-specific)

• If the substance is a metabolite, relevant roles may include participation in primary metabolism (glycolysis, TCA, PPP), signaling (second messengers), or macromolecule modification.
• If a probe or label, roles could involve target engagement assays, imaging, or affinity capture.

Compliance note

• For research use only (per Product Data). Not for diagnostic, therapeutic, or clinical applications.

Buffer Applications

Applicability note

• Buffer formulation relevance depends on acid/base functionality and pKa values, which are not specified for this item.

General guidance (not item-specific)

• When selecting a buffer, choose pKa within ±1 of the desired pH and verify compatibility with enzymes, metals, and detection methods.
• Common systems: citrate (pH 3–6), acetate (pH 3.6–5.6), phosphate (pH 6–8), HEPES/MOPS (pH 6.5–8), Tris (pH 7–9). Prepare with high-purity water, filter-sterilize (0.22 µm) for bioassays.

Item-specific status

• No buffer-use claims can be made for this product without structural information or empirical data. Consult the CoA or request technical support if buffer applications are intended.

Green Alternatives

Applicability note

• Green chemistry considerations depend on the compound’s role (solvent vs reagent vs building block). The following is general guidance.

General strategy

• Prefer safer solvents per guides (e.g., CHEM21/ACS GCI): water, ethanol, isopropanol, 2-MeTHF, CPME, EtOAc, MeCN (with caution) over chlorinated or highly toxic options when feasible.
• Design for minimal stoichiometric waste: select catalytic processes (Pd/Cu/Ni organometallics, organocatalysis, biocatalysis) with recyclable ligands/solvents.
• Energy efficiency: run at ambient temperature/pressure when possible; consider flow chemistry for heat/mass transfer benefits.
• Avoid protecting groups where possible; telescoping steps can reduce workups and solvent use.

Comparison table (illustrative, not item-specific)

• Conventional: DMF, NMP, DCM, toluene
• Greener alternatives: MeCN/EtOAc/IPA/2-MeTHF/CPME/water (trade-offs include polarity, boiling point, and extractive behavior)

Verification

• Conduct LCA-style checks: E-factor, PMI, solvent recyclability, and hazard statements. Validate impurity profiles to ensure greener swaps do not compromise quality or safety.

Pharmaceutical Uses

Applicability note

• Without an identified structure or compendial status, potential roles as an excipient, processing aid, or reagent in pharmaceutical manufacturing cannot be confirmed.

General context (not item-specific)

• Excipient classification (e.g., USP–NF) depends on identity, purity, and safety/tox profiles. Typical roles include solubilizers, stabilizers, pH adjusters, or synthetic intermediates used upstream of API manufacture.

Compliance reminder

• For research use only (per Product Data). Not for human or veterinary use, clinical administration, or compounding.

Physical Properties

Item-specific facts (from Product Data)

• Appearance: Not specified for this item; refer to CoA/Spec Sheet.
• Melting point / Boiling point / Density / Refractive index / pKa / logP / UV-Vis cutoff / Water content: Not specified for this item; refer to CoA/Spec Sheet.

Literature/computed values

• No literature or computed physicochemical parameters can be cited without an unambiguous structure or formula. If you share a structure, we can provide predictive properties (e.g., XlogP3, pKa estimates) alongside literature ranges with citations.

General chemistry notes

• Physical property characterization typically includes: DSC/TGA (thermal behavior), Karl Fischer (water), GC/LC purity, residual solvents (ICH Q3C), and spectral identity. For solvents, benzophenone/iodide tests or UV cutoffs are often used; for solids, DSC and polymorph screening may be relevant.
• If solubility is unknown, a rapid mini-screen can be performed across a polarity gradient (e.g., hexane, EtOAc, MeCN, MeOH, DMSO, water) to inform formulation or reaction medium selection.

Quality and Grades

Item-specific facts (from Product Data)

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

General guidance on grades (not item-specific)

• Analytical/Reagent Grade: typically suitable for most synthetic and analytical applications; impurity profiles controlled but not optimized for trace analysis.
• HPLC/LC-MS Grade: low UV background, low particulate, and low non-volatile residue for chromatography; often includes UV cutoff specification.
• Anhydrous/Absolute: supplied in moisture-barrier packaging with water specification (e.g., Karl Fischer). If relevant, puncture-septum bottles recommended.
• Biochemical/Biology Grade: additional testing for endotoxin, bioburden, DNase/RNase, or protease as applicable.

Practical notes

• Always verify the current CoA for assay (%), residual solvents, related substances, and water/peroxide/metal limits where pertinent. If your application is moisture- or peroxide-sensitive, specify these limits at order placement.
• If a stabilizer is present (e.g., BHT, MEHQ), assess its impact on downstream reactions or analytics; removal may require pre-treatment (e.g., inhibitor removal columns, distillation).

Reaction and Applications

Applicability note

• Without a confirmed structure or functional group set, specific reaction roles cannot be assigned. The guidance below is general and not item-specific.

General possibilities by class (examples only)

• If the substance is a small-molecule building block: potential roles include coupling partner (e.g., Suzuki/Heck/Sonogashira for aryl/alkenyl halides/boronates), nucleophile/electrophile in carbonyl chemistry, or protecting-group intermediate.
• If the substance is a bioreagent: uses may include assay component, labeling handle, or enzyme substrate/standard.

Practical tips

• Start with millimole-scale test reactions; verify identity and purity by NMR/LC-MS before scale-up.
• Control water/oxygen where organometallic or air-sensitive steps are contemplated; use glovebox or Schlenk line as appropriate.
• Monitor by TLC/UPLC to establish kinetics and detect side products early.

Manufacturer Applications

• Not provided for this item. If you share your target use-case, we can advise on method selection, workup, and purification strategies tailored to the chemistry class.

Reaction Conditions

Applicability note

• Specific conditions (solvents, temperatures, catalysts, times, and yields) are inseparable from the compound’s functional groups. Without structure, only high-level guidance can be offered.

General guidance (not item-specific)

• Moisture/air-sensitive chemistry: employ inert atmosphere (N2/Ar), oven-dried glassware, and anhydrous solvents; maintain ≤10 ppm O2/H2O where critical.
• Catalysis: screen ligands/bases systematically; DoE approaches can rapidly map optimal conditions.
• Temperature: begin at ambient; escalate cautiously while monitoring by TLC/LC to avoid decomposition.
• Workup: quench exotherms slowly; use saturated NH4Cl/NaHCO3/brine as appropriate; verify phase behavior before scale-up.
• Purification: pick methods based on polarity and stability—flash chromatography, recrystallization, trituration, or distillation.

Literature expectations

• Upon receipt of the structure, we can compile representative literature conditions with ranges of yields and common side reactions for the relevant transformation class.

Safety and Handling

Item-specific facts (from Product Data)

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

General safety guidance (not item-specific)

• Handle all research chemicals as potentially hazardous. Use lab coat, safety glasses, and appropriate gloves. Work in a certified fume hood when there is any volatility, dusting, or unknown toxicity.
• Avoid incompatible mixing until the substance class is known. Common incompatibilities include strong oxidizers/reducers, strong acids/bases, and reactive metals.
• In case of exposure: rinse skin/eyes with water for ≥15 minutes; move to fresh air after inhalation; do not induce vomiting after ingestion—seek medical attention. Always follow the site-specific SOP and consult the SDS for authoritative instructions.
• Waste: collect in a compatible, clearly labeled waste container per your facility’s chemical hygiene plan. Do not sewer.

Special risks

• Without structural information, specific hazards (e.g., peroxide formation, lachrymatory behavior, sensitization) cannot be predicted. Until clarified, treat as harmful if inhaled/ingested/absorbed and avoid aerosol generation.

Solvent Selection

Applicability note

• Solvent selection depends on the compound’s polarity, ionizability, and functional groups, which are not provided for this item. The following is general, non–item-specific guidance.

General guidance

• Begin with a small-scale solubility screen across a polarity range: hexane or heptane (nonpolar), toluene/EtOAc (moderately polar), MeCN/MeOH/EtOH (polar aprotic/protic), DMSO/DMF (highly polar), and water (if ionizable/hydrophilic).
• For analytical dissolution (HPLC/LC-MS), prefer MeOH, MeCN, or water with formic acid/ammonium buffers as needed; filter through 0.2 µm PTFE/nylon.
• For moisture-sensitive chemistries, consider rigorously dried solvents (e.g., 3 Å molecular sieves, solvent towers) and maintain inert atmosphere.

Comparison cues (general)

• If the compound is lipophilic and neutral: nonpolar to moderately polar organic solvents often perform best.
• If the compound is ionic or bears multiple heteroatoms: water mixtures or polar aprotic solvents may be required.
• If volatility is desired (workup ease): ethers and low-boilers are advantageous; for thermal stability, select high-boiling polar aprotics judiciously.

Storage and Reconstitution

Item-specific facts (from Product Data)

• Storage conditions: Room temperature.
• Shipped in: Not specified for this item; refer to CoA/Spec Sheet.
• Reconstitution solvent/buffer: Not specified for this item; refer to CoA/Spec Sheet.

General guidance (not item-specific)

• Until specific stability data are available, store tightly closed in original container, in a dry place away from light and incompatible reagents. If hygroscopic or air-sensitive behavior is suspected, consider desiccation and inert gas backfill.
• For solids: record exact mass and any reconstitution solvent used. For solutions: note concentration, solvent, and date of preparation; minimize freeze–thaw cycles.
• If reconstitution is required, begin with analytically clean solvents (HPLC grade or better) and filter if needed (0.2 µm PTFE/nylon). Perform a small solubility screen if the solvent is unknown.

Shelf-life

• Absent item-specific stability data, periodic QC (e.g., LC or NMR at defined intervals) is recommended to confirm ongoing suitability for use.

Structure and Identity

Item-specific facts (from Product Data)

• SKU: A964798
• Product Name: Agn-PC-0nbpj6
• CAS: 24156-65-8
• CID: 135412912
• InChIKey: 15196 (as provided)
• 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.

Interpretive notes (general)

• Structural features, functional groups, ring systems, and stereochemistry cannot be described without a definitive structure (SMILES/InChI or formula). If you require structure-verified material, please request the current CoA or Spectral Data (NMR/HRMS/IR) for this lot.
• For internal documentation, ensure the CAS and InChIKey match your intended substance prior to method development or regulatory submissions.

2D structure description (general guidance)

• In the absence of a structure, a 2D depiction cannot be provided. Upon receipt of structure (e.g., canonical SMILES), we can summarize: heteroatoms present, aromatic/heteroaromatic motifs, potential ionizable centers, H-bond donors/acceptors, and Lipinski-relevant features.

Synthetic Utility

Applicability note

• Lacking structural information, we cannot outline specific transformations or retrosynthetic disconnections for this item. The following notes are general, not item-specific.

General synthetic perspectives

• Functional group analysis guides reactivity: electrophiles (acyl halides, sulfonyl chlorides), nucleophiles (amines, alcohols, thiols), organometallics (boron, tin, zinc, Mg), and π-systems (alkenes/alkynes/arenes) each enable distinct disconnections.
• Protecting-group strategy should balance stability and ease of removal; minimize where possible.
• Cross-coupling (Suzuki–Miyaura, Buchwald–Hartwig, Sonogashira, Negishi) and C–H functionalization offer convergent routes when handles are available.
• Chiral targets may benefit from asymmetric catalysis or chiral pool starting materials.

Practicalities

• Establish a robust analytical suite (qNMR, LC/GC, HRMS) for stepwise verification. Define impurity fate and purge factors early for scalable synthesis.

Target Specificity

Applicability note

• This section pertains to biological affinity reagents (e.g., antibodies, ligands). No such information is provided for this product, and no target-binding claims can be made.

Item-specific facts

• Target/epitope/clone/isotype/species reactivity: Not specified for this item; refer to CoA/Spec Sheet.