Monisouron - ≥95% , CAS No.55807-46-0

CAS: 55807-46-0 Cat. No.: M1029771 분자식: C₉H₁₅N₃O₂ 분자량: 197.230 EC 번호: 823-685-5

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

사양 및 순도

≥95%

보관 조건

Room temperature

순수함

≥95%

이름과 식별자

• 정식 스마일: CC(C)(C)C1=CC(=NO1)NC(=O)NC
• IUPAC Name: 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methylurea
• InChIKey: GUGLRTKPJBGNAF-UHFFFAOYSA-N
• INCHI: 1S/C9H15N3O2/c1-9(2,3)6-5-7(12-14-6)11-8(13)10-4/h5H,1-4H3,(H2,10,11,12,13)
• 분자량: 197.230

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Imidolactams

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Imidolactams
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidolactams
• Alternative Parents: Isoxazoles Heteroaromatic compounds Ureas Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Imidolactam - Azole - Isoxazole - Heteroaromatic compound - Carbonic acid derivative - Urea - Oxacycle - Azacycle - Organopnictogen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as imidolactams. These are cyclic organooxygen compounds containing the structure RC(=N)N where the central carbon atom and one of the linked nitrogen atoms are part of the same ring( R here is an organyl group). They can also be viewed as analogs of lactams where the oxygen atom is replaced by a nitrogen atom.
• 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

화학 및 물리적 특성

• 분자량: 197.230 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 197.116 Da
• Monoisotopic Mass: 197.116 Da
• Topological Polar Surface Area: 67.200 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 213.000
• 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 applications or usage protocols are provided in the Product Data for this item.

• Item-specific facts

  • Recommended dilutions, assay types (WB, IHC, IF, FC), and positive controls: Not specified for this item; refer to CoA/Spec Sheet.

• General guidance (not item-specific)

  • For solution-based assays: Prepare fresh stock in a suitable solvent (e.g., DMSO or buffer) after confirming solubility; filter (0.22 µm) if needed.
  • For synthetic use: Run a 5–25 mg pilot to benchmark reactivity, solubility, and stability; document all observations for method transfer.
  • For storage of working solutions: Validate stability at intended temperature and light exposure; use amber vials when photolysis is possible.

Biological Roles

No biological role or mechanism information is provided for this product. Without a confirmed structure and functional class, specific biochemical pathways or targets cannot be discussed.

• Item-specific facts

  • Category Path: 全部 / 可售 / 生命科学 (Life Science). This categorization indicates relevance to laboratory life-science research but does not define a mode of action.
  • Research Use Note: For research use only.

• General guidance (not item-specific)

  • Prior to use in biochemical assays, confirm identity and purity (NMR, HRMS) and assess solubility/stability in relevant buffers or media.
  • Evaluate interference risks (e.g., detergent-like behavior, optical absorbance/fluorescence) that can confound readouts.
  • Include orthogonal controls and counterscreens to detect assay artifacts (redox cycling, metal chelation, aggregation).

Buffer Applications

Buffer-specific recommendations require knowledge of acid/base functionality and pKa, which are not provided for this item.

• Item-specific facts

  • No pKa or ionization data available in the Product Data.

• Practical guidance (general; not item-specific)

  • If the compound is to be used in aqueous systems, determine pKa via potentiometric titration or UV/Vis pH-shift to select an appropriate buffer (±1 pH unit around pKa).
  • Common biological buffers and working ranges: citrate (pH 3–6), acetate (pH 4–5.5), MES (pH 5.5–6.7), MOPS (pH 6.5–7.9), HEPES (pH 6.8–8.2), Tris (pH 7–9). Choose based on compatibility with downstream assays and any metal/amine interactions.
  • Keep organic cosolvent ≤1–2% v/v when possible; validate stability (24–72 h) at storage and operating temperatures.

Green Alternatives

Specific substitution guidance depends on the chemical class and use-case, which are not provided. The following general strategies can often reduce environmental and safety impact without compromising performance.

• Solvent and process choices (general)

  • Prefer greener solvents when equivalent performance is achievable:
    • Replace DCM/chloroform with EtOAc, MTBE, toluene, or 2-MeTHF where feasible.
    • Replace DMF/NMP with MeCN, propylene carbonate, Cyrene, or dimethyl carbonate for some couplings or extractions.
    • Use water or water–alcohol systems when solubility/kinetics allow.
  • Minimize halogenated waste; segregate aqueous and organic streams for efficient disposal.

• Energy and scale

  • Favor room-temperature or flow processes; employ microwave only when demonstrably efficient.
  • Recycle solvents via fractional distillation and in-line drying (3A/4A sieves for ethers/MeCN).

• Comparison snapshot (illustrative; not item-specific)

  • Parameter | Conventional | Greener option | Tradeoffs
  • Volatility | DCM (high) | EtOAc (moderate) | Slightly higher bp, easier handling
  • Tox profile | DMF/NMP (CMR) | MeCN/Cyrene | Different polarity/viscosity
  • Renewability | Petro-based | 2-MeTHF, CPME | Odor/stability management

• Documentation

  • Record E-factor/PMI and solvent selection rationale in your batch records.

Pharmaceutical Uses

No pharmacopeial status, excipient role, or formulation guidance is provided for this product. It is supplied for research use only.

• Item-specific facts

  • Research Use Note: For research use only.

• General considerations (not item-specific)

  • If exploring pre-formulation concepts, first establish solid-state form (XRPD/DSC), hygroscopicity (DVS), and pKa/logP to inform salt/co-crystal screening and vehicle selection.
  • For in vitro tool-compound work, verify compatibility with typical vehicles (0.5–2% DMSO in buffered saline) and adsorptive losses to plastics.
  • No clinical or therapeutic claims are made or implied for this item.

Physical Properties

Because structural and grade details are not supplied in the Product Data, definitive physicochemical specifications cannot be stated here. Use the lot-specific CoA and SDS for authoritative values.

• Item-specific specs

  • Appearance: Not specified for this item; refer to CoA/Spec Sheet.
  • Melting/Freezing Point: Not specified for this item; refer to CoA/Spec Sheet.
  • Boiling Point: Not specified for this item; refer to CoA/Spec Sheet.
  • Density (20–25 °C): Not specified for this item; refer to CoA/Spec Sheet.
  • Refractive Index: Not specified for this item; refer to CoA/Spec Sheet.
  • Solubility (water/organic): Not specified for this item; refer to CoA/Spec Sheet.
  • LogP / pKa: Not specified for this item; refer to CoA/Spec Sheet.

• General guidance (literature/good practice; not item-specific)

  • If solubility is unknown, perform a micro-scale solvent screen spanning: water/brine; polar aprotic (MeCN, DMSO, DMF); moderately polar (EtOAc, IPA, MeOH); nonpolar (DCM, toluene, hexanes). Start at ~1–10 mg/mL.
  • If hygroscopicity/volatility is uncertain, weigh quickly in a low-humidity environment and cap immediately; record mass drift.
  • For thermal behavior, use DSC/TGA on a small aliquot before scale-up operations to determine onset of decomposition.

• UV/Vis, residuals, and impurity specifications

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

Quality and Grades

• Item-specific facts (from Product Data)

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

• Guidance on grades (general; not item-specific)

  • Research grade: Suitable for most discovery/screening and synthesis tasks; impurity profiles vary by lot. Review CoA for assay, major impurities, and residual solvents.
  • Analytical/HPLC grade: Tight control of non-volatile residue and UV background; preferred for chromatographic applications or spectroscopic reference work.
  • Anhydrous/low-water: Controlled Karl Fischer moisture and minimal protic impurities; critical for air/moisture-sensitive transformations.
  • Stabilized materials: Some actives require acid, base, or radical inhibitors. Stabilizers can affect reactivity; remove or account for them during use.

• Practical tips

  • Verify assay (wt% or area%) and related substances before quantitative use.
  • For chiral materials, check enantiomeric/diastereomeric purity and optical rotation data on the CoA.
  • If heavy metal content, residual solvents, or bioburden are critical for your workflow, request an expanded CoA.

Reaction and Applications

• Item-specific applications from catalog

  • Manufacturer Applications: Not specified in the Product Data.

• Guidance (general; not item-specific)

  • Without a confirmed structure, application scope cannot be defined. If Monisouron is intended as a building block or probe, first confirm identity and purity by NMR, LC-MS, and, if relevant, chiral HPLC.
  • Create a small pilot workflow appropriate to the hypothesized functional class:
    • Neutral organics: evaluate stability in air, light, and moisture; test for acid/base sensitivity.
    • Acids/bases: titrimetric assay and pKa estimation to guide salt formation or buffer selection.
    • Halogenated or activated species: assess reactivity toward nucleophiles/bases and potential for substitution or cross-coupling.
  • For screening applications (e.g., biochemical assays), verify solubility in assay media and include a cosolvent control (DMSO ≤1–2% v/v typical) to avoid solvent artifacts.

• Analytical control

  • Establish an identity/assay method (qNMR or external-standard HPLC) and a stability-indicating method (HPLC/UPLC with forced-degradation set: acid/base, oxidative, thermal, photolysis). Document mass balance.

Reaction Conditions

No reaction conditions are item-specific in the Product Data. The following are general, literature-informed best practices to establish conditions once the functional class of the compound is known.

• Drying and atmosphere

  • For moisture-sensitive substrates/reagents, use flame- or oven-dried glassware, inert atmosphere (N2/Ar), and anhydrous solvents (molecular sieves or solvent system).

• Typical condition envelopes (general; not item-specific)

  • Nucleophilic substitutions: Polar aprotic solvents (MeCN, DMF); base selection from carbonate to alkoxide depending on leaving group; 0–80 °C; hours to overnight.
  • Cross-couplings: Pd catalysts (0.5–2 mol%), aqueous-organic solvent (dioxane/water, toluene/water) or green alternatives (2-MeTHF); 50–110 °C; 2–16 h.
  • Reductions/oxidations: Chemoselective agents (NaBH4, DIBAL, TEMPO/bleach); monitor by TLC/UPLC; control exotherms.
  • Amide couplings: Carbodiimide or uronium reagents (EDC/HOBt, HATU) in DMF/MeCN; base (DIPEA); 0–25 °C.

• Workup/purification

  • Quench cautiously; separate aqueous/organic; wash to remove salts; concentrate under reduced pressure; polish by crystallization or chromatography.

• Kinetics and scale-up

  • Apply DoE where feasible; confirm thermal stability and mixing/heat transfer limits prior to scale.

All values above are general literature practices and not specifications for this item.

Safety and Handling

Safety data specific to this item were not included in the Product Data. Always review the latest SDS for your lot before use.

• Item-specific hazard information (from Product Data)

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

• General laboratory precautions (good practice; not item-specific)

  • Engineering controls: Work in a fume hood; ensure adequate ventilation and spill containment.
  • PPE: Lab coat, safety glasses or splash goggles, and appropriate chemical-resistant gloves (e.g., nitrile). Upgrade PPE if handling powders, strong corrosives, or volatile solvents.
  • Hygiene: Avoid inhalation of dust/vapors; prevent skin/eye contact; wash thoroughly after handling.
  • Incompatibilities: Until the functional class is confirmed, segregate from strong oxidizers, strong acids/bases, and reducing agents; avoid reactive metals if halogenated/acidic species are suspected.
  • First aid (overview): In case of exposure, follow SDS guidance—rinse affected area with water, remove contaminated clothing, and seek medical attention if irritation persists.
  • Spill/accident: Contain with inert absorbent; avoid dust generation; dispose in accordance with institutional and local regulations.

• Training and documentation

  • Ensure personnel have read the SDS and risk assessment. Label all secondary containers with SKU, CAS, and hazards once confirmed.

Solvent Selection

With structure and solubility not provided, choose solvents empirically and document findings for your process notebook.

• General solvent screening strategy (not item-specific)

  • Aqueous: Water, phosphate buffer (pH 2–9), and brine—assess ionization effects if acid/base functionality is suspected.
  • Polar aprotic: Acetonitrile, DMSO, DMF—often maximize solubility for polar/ionic or hydrogen-bond accepting compounds.
  • Polar protic: Methanol, ethanol, isopropanol—useful for many neutral and moderately polar compounds.
  • Mid-polar: Ethyl acetate, MTBE, MIBK—common for extractions and crystallizations.
  • Nonpolar: DCM, chloroform, toluene, hexanes/heptane—use for hydrophobic substances and normal-phase chromatography.

• Practical guidance

  • Start with a 5–10 mg sample across a panel of 6–8 solvents at room temperature, then warm to 40–50 °C if needed.
  • For analytical prep, select LC-MS compatible solvents (water/MeCN/MeOH with formic acid or ammonium buffers).
  • For workups, pair immiscible systems (e.g., water–EtOAc or water–MTBE); verify partition with a 1–2 mL micro-extraction.

• Notes on selection tradeoffs

  • Prefer greener, lower-toxicity solvents when possible; avoid DCM/DMF unless necessary.
  • Consider boiling point and azeotrope behavior for recovery and drying.

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.

• General storage guidance (not item-specific)

  • Keep container tightly closed in a dry, well-ventilated place. Minimize headspace and avoid repeated opening if the material is hygroscopic or air-sensitive (unknown here; proceed cautiously until confirmed).
  • Protect from excessive heat and direct sunlight. Use desiccant and inert gas backfill if stability data indicate sensitivity.
  • Label vials with receipt date, open date, and lot number; consider aliquoting to reduce freeze–thaw or humidity cycling.

• Reconstitution (if supplied as a solid and requires dissolution)

  • Solvent selection: Start with DMSO, MeCN, MeOH, or water based on small-scale solubility testing; adjust to target concentration (e.g., 10–50 mM for screening stocks).
  • Filtration: Use 0.22 µm PTFE or PVDF filters for organic solutions; PES/nylon for aqueous solutions if compatible.
  • Stability: Verify solution stability over 24–72 h at room temperature and refrigerated conditions; store working stocks at 2–8 °C or frozen only if compatibility is demonstrated.

Note: Where specific values or procedures are required, defer to the lot-specific CoA and SDS.

Structure and Identity

Brief overview: Key structural identifiers for this item were not supplied in the Product Data. Where values are missing, consult the product CoA/SDS or contact Aladdin Scientific technical support.

• Item-specific facts (from Product Data)

  • Product Name: Monisouron (SKU: M1029771)
  • CAS: 55807-46-0
  • PubChem CID: 186687
  • InChIKey: 111709 (as provided; consult CoA/SDS for a canonical InChIKey)
  • 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, heteroatoms, and stereochemistry: Not available in the provided Product Data. Without a structural string (SMILES/InChI) or a definitive name, specific features cannot be described. Please refer to the CoA/Spec Sheet for confirmed identity and structure depiction.

• 2D structure (descriptive)

  • Not determinable from the provided information. A 2D skeletal formula or annotated structure diagram should be obtained from the CoA or SDS for precise interpretation by synthetic or analytical chemists.

• Cross-referencing guidance

  • If you maintain an internal database, reconcile by CAS and SKU. Where discrepancies occur, prioritize the most recent CoA accompanying your lot.

Synthetic Utility

Synthetic applications depend entirely on the functional groups present, which are not disclosed in the Product Data. The following is general guidance to help plan once the structure is confirmed via CoA.

• Workflow once identity is confirmed

  • Map reactive handles (acid chloride, anhydride, halides/triflates, carbonyls, alkenes/alkynes, amines/azides, boron/silicon/tin) and select orthogonal transformations.
  • Build a protecting-group strategy if polyfunctional.
  • Develop a convergent route with robust purifications (crystallization > trituration > chromatography where possible).

• Typical transformations (examples; not item-specific)

  • Cross-coupling: Suzuki–Miyaura, Buchwald–Hartwig, Sonogashira for aryl/alkenyl scaffolds.
  • Carbonyl chemistry: reductive amination, acylation, nucleophilic additions, imine/enamine strategies.
  • Heterocycle edits: N/O/S-alkylation, SNAr on electron-poor rings, cyclizations under acid/base catalysis.
  • Late-stage diversification: C–H activation or photocatalysis to access analogs.

• Analytical control

  • Track stepwise mass balance, residual metals (if Pd/Ni/Cu used), and solvent residues per ICH where relevant for regulated contexts (research only here).

Target Specificity

This section applies to biologics/affinity reagents (e.g., antibodies, inhibitors with defined targets). The Product Data provide no target, epitope, or specificity information for Monisouron.

• Item-specific facts
  • Target/epitope/clone/isotype: Not specified for this item; refer to CoA/Spec Sheet.

Conclusion: Target specificity is not defined for this product. If you intend to use it as a biochemical probe, establish on-target activity with orthogonal assays and counter-screens.