Glyhexamide - ≥98% , CAS No.451-71-8

CAS: 451-71-8 Cat. No.: G693440 PubChem CID: 9953

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Pureté

≥98%

Noms et identifiants

Sourires canoniques

C1CCC(CC1)NC(=O)NS(=O)(=O)C2=CC3=C(CCC3)C=C2

IUPAC Name

1-cyclohexyl-3-(2,3-dihydro-1H-inden-5-ylsulfonyl)urea

InChIKey

NFRPNQDSKJJQGV-UHFFFAOYSA-N

INCHI

1S/C16H22N2O3S/c19-16(17-14-7-2-1-3-8-14)18-22(20,21)15-10-9-12-5-4-6-13(12)11-15/h9-11,14H,1-8H2,(H2,17,18,19)

Isomères SMILES

C1CCC(CC1)NC(=O)NS(=O)(=O)C2=CC3=C(CCC3)C=C2

CAS alternatif

451-71-8

PubChem CID

9953

Numéro NSC

106960

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Indanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Indanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Indanes
• Alternative Parents: Sulfonylureas Organosulfonic acids and derivatives Aminosulfonyl compounds Organic carbonic acids and derivatives Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Indane - Sulfonylurea - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Carbonic acid derivative - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indanes. These are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene 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

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Propriétés chimiques et physiques

• Poids moléculaire: 322.400 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 322.135 Da
• Monoisotopic Mass: 322.135 Da
• Topological Polar Surface Area: 83.700 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 494.000
• 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

Validated application protocols (e.g., analytical, biological, or materials workflows) are not provided in the Product Data for this item.

• Item-specific: Not specified for this item; refer to CoA/Spec Sheet.

• General guidance for preparing working solutions (research use only):

  • Analytical stocks: Dissolve an accurately weighed amount in HPLC-grade DMSO or MeOH to 10–50 mM; dilute with mobile phase as needed and filter (0.2 µm PTFE/PVDF) prior to injection.
  • Biological assay stocks: Prepare 10–100 mM in DMSO; dilute into buffer to final ≤0.5% DMSO v/v to minimize solvent effects, monitoring for precipitation.
  • Solid handling: If clumping or static is observed, gently break up under inert atmosphere and use anti-static measures; record mass quickly to minimize environmental exposure.

• Documentation:

  • Record lot number, preparation date, solvent, and concentration on vial labels; store according to Storage Conditions and SDS.

Biological Roles

No biological function, pathway, or role is provided in the Product Data, and this product is designated for research use only. The following notes are general and must not be construed as clinical or therapeutic information.

• General context for small organic research compounds:

  • Such molecules can serve as reference standards in biochemical assays, as ligands in binding studies, or as chemical probes in pathway interrogation when their structures and targets are clearly established.
  • If the compound bears functional groups common in bioactive chemotypes (e.g., amides/ureas, aromatics), it may interact with protein targets via hydrogen bonding, hydrophobic contacts, and electrostatic interactions; specifics require empirical determination.

• Recommended practice:

  • Confirm identity, purity, and structural integrity (NMR, HRMS, HPLC) before use in any biological assay to avoid confounding results.
  • Establish solubility and stability in assay buffers; prepare stocks in DMSO and dilute into buffer to minimize precipitation if the compound is poorly water soluble.
  • Assess non-specific binding (to plastic or serum proteins) and potential assay interference (e.g., autofluorescence, redox activity) as part of assay validation.

• Compliance:

  • For laboratory research use only. Not for human or veterinary use. No medical or clinical claims are made or implied.

Buffer Applications

This product is not a buffer reagent, and item-specific pKa and buffer capacity parameters are not provided. As such, it is not typically used to formulate buffer systems.

• If the compound is to be used in biological assays:

  • Prepare concentrated stocks in DMSO or MeOH and dilute into the assay buffer of choice (e.g., PBS, HEPES, Tris) while monitoring for precipitation.
  • Filter-sterilize working solutions when sterility is needed; confirm chemical compatibility with the buffer components.

• For buffer formulation guidance, refer instead to dedicated buffering agents (e.g., phosphate, HEPES, MOPS, Tris) with well-defined pKa and buffering ranges.

Green Alternatives

Opportunities for greener practice relate to solvent and energy choices rather than the substance itself (whose identity-specific green metrics are not disclosed here).

• Solvent strategy (general recommendations):

  • Prefer bio-based or lower-toxicity solvents when feasible: 2-MeTHF, CPME, EtOAc, MeOH, IPA, propylene carbonate.
  • Replace chlorinated solvents (e.g., DCM, CHCl3) with EtOAc or toluene/MeTHF blends when chromatographic resolution allows.
  • Use water or water-miscible solvent systems for workups and crystallizations where the compound’s solubility profile supports it.

• Energy and scale:

  • Adopt room-temperature or reduced-temperature conditions to limit energy consumption; consider continuous flow for hazardous steps.
  • Employ catalytic over stoichiometric reagents where compatible with the functional groups present.

• Waste minimization:

  • Implement solvent recovery (distillation) for high-volume solvents.
  • Use micro-scale screening to reduce reagent consumption during method development.

• Comparison snapshot (general):

  • DCM vs EtOAc: EtOAc is biodegradable with a better environmental profile; DCM carries higher environmental and health impacts.
  • DMF/NMP vs MeCN/MeOH systems: MeCN/MeOH are often less problematic from a regulatory standpoint, though each has tradeoffs.

• Verification:

  • Match green substitutions to the confirmed structure and performance needs; verify stability and purity after process changes.

Pharmaceutical Uses

No pharmacopeial status, excipient role, or GMP applicability is provided for this item. The product is intended strictly for research use only.

• Research/manufacturing context (general):

  • Small organic compounds may be used as process development references, analytical standards, or synthetic intermediates in R&D settings.
  • If used as a reference standard in pharmaceutical analytics, verify identity, purity, and stability with traceable methods (qNMR, primary LC-MS) and maintain chain-of-custody documentation.

• Formulation laboratory considerations (non-clinical):

  • Establish solubility in pharmaceutically relevant vehicles (PEG400, propylene glycol, Captisol, co-solvent systems) only for pre-formulation research; not for human or veterinary administration.
  • Evaluate photostability and hydrolytic stability to inform handling during forced-degradation and stability-indicating method development.

• Regulatory note:

  • Absent compendial designation or GMP documentation, this material should not be used in clinical manufacturing or as an excipient. Use is limited to non-clinical laboratory research.

Physical Properties

Item-specific properties have not been disclosed in the Product Data. Do not infer specifications from literature; verify with the CoA/SDS for your lot.

• Item-specific (from Product Data):

  • Appearance: Not specified for this item; refer to CoA/Spec Sheet.
  • Molecular Weight: Not specified for this item; refer to CoA/Spec Sheet.

• Literature/general values (informational only; not specifications):

  • Typical properties reported for small neutral organic solids may include a defined melting point, limited aqueous solubility, and solubility in common organic solvents (e.g., alcohols, chlorinated solvents, ketones). Exact values for Glyhexamide must be confirmed from primary sources.
  • BP/MP, density, logP, pKa, refractive index: Not listed here to avoid mis-specification; consult authoritative databases and confirm with CoA.

• Practical laboratory notes (general):

  • If supplied as a crystalline solid, properties such as melting point are useful for incoming QC. Record observed MP alongside the certified range on the CoA if provided.
  • Solubility screening can be performed in MeOH, EtOH, ACN, DMSO, and water to establish working stock conditions for analytical or reaction setups.
  • Hygroscopicity and polymorphism, where relevant for analogous compounds, can influence handling and analytical results. Store under the recommended conditions and minimize exposure to ambient humidity until item-specific guidance is reviewed.

Quality and Grades

Quality attributes govern suitability for analytical, synthetic, or biochemical workflows. Item-specific grade and purity are not provided in the Product Data and must be confirmed via the CoA/Spec Sheet.

• Item-specific (from Product Data):

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

• Guidance on common grades (general knowledge):

  • Analytical Reagent (AR) or ACS grades typically ensure low inorganic contaminants suitable for routine analysis.
  • HPLC grade (for solvents) emphasizes low UV absorbance and particulate load; for solids, “HPLC assay ≥” indicates suitability as reference or sample prep standards.
  • Pharma/USP/EP grades (where applicable) include compendial tests; verify alignment with your regulatory needs.
  • Research grade materials are intended for R&D and method development without clinical or GMP claims.

• What to check on the CoA for this item:

  • Assay method and value (e.g., HPLC/GC/LC-MS), identified impurities profile.
  • Water content (Karl Fischer) if relevant to your application.
  • Residual solvents or volatiles if the compound is prepared via solvent-intensive steps.
  • Solid-state form (polymorph/solvate), if applicable, as this can impact MP, solubility, and performance.

• Practical recommendations:

  • For quantitative analyses, verify lot-specific purity and calibrate using a certified reference where necessary.
  • For synthesis, screen for trace metals or reactive impurities only if your transformation is metal-catalyzed or moisture/acid/base sensitive.

Reaction and Applications

The Product Data do not specify particular applications for this item. The following guidance outlines common approaches for small organic molecules used in synthesis or analysis and should be tailored once the exact structure (via CoA) is confirmed.

• General synthetic roles:

  • As a reference material or analytical standard for method development (e.g., LC/LC-MS, qNMR) once identity and purity are verified.
  • As a substrate/intermediate in exploratory organic synthesis where functional groups (amine, amide, urea/sulfonyl, aromatic substituents—if present) can be leveraged for diversification.

• Practical tips:

  • If the compound contains amide/urea functionality (to be confirmed), coupling, acylation, or protection/deprotection strategies may be relevant. Employ standard peptide coupling reagents or isocyanate routes accordingly.
  • Conduct stability checks under acidic/basic conditions, light, and heat to identify constraints for reactions and purifications.
  • For analytical applications, develop gradient HPLC methods starting with water/acetonitrile (0.1% formic acid) or water/methanol systems; validate retention behavior empirically.

• Workup and purification:

  • Silica gel chromatography with EtOAc/hexanes or DCM/MeOH systems is a common starting point; adjust polarity as needed.
  • Consider reversed-phase flash or preparative LC for polar or multi-functional molecules.

• Note:

  • Do not treat literature transformations as item specifications; verify reactivity against the exact structure and quality metrics for your batch.

Reaction Conditions

No item-specific reaction conditions are provided. The following general conditions may be applicable after the structure and functional groups are confirmed from the CoA.

• General coupling/derivatization (if amide/urea chemistry applies):

  • Typical solvents: DMF, DCM, THF, MeCN.
  • Bases/additives: DIPEA, TEA, pyridine (as appropriate).
  • Coupling systems: EDC/HOBt, HATU/HOAt, CDI for urea/carbonyl coupling; temperatures 0–25 °C, times 0.5–16 h.

• Aromatic substitution/cross-coupling (if aryl halides or boronates are present):

  • Pd-catalyzed (Suzuki): Pd(PPh3)4 or Pd-PEPPSI, base (K2CO3, K3PO4), solvent (dioxane/H2O or MeCN), 50–90 °C.
  • Buchwald–Hartwig amination: Pd2(dba)3 + biaryl phosphine ligands; tBuONa or Cs2CO3; toluene/dioxane; 80–110 °C.

• Protection/deprotection (if alcohols/amines present):

  • Boc protection: Boc2O/DMAP, base (Et3N), DCM, 0–25 °C; deprotect with TFA/DCM at 0–25 °C.
  • Silyl ethers: TBDMS-Cl/imidazole in DMF; deprotect with TBAF in THF.

• Purification and analytics:

  • Flash chromatography using silica with tailored gradients; recrystallization from EtOAc/hexanes or alcohol/water if feasible.
  • HPLC methods: C18 columns with water/MeCN (0.1% FA) gradients; detection by UV at multiple wavelengths to profile impurities.

• Yield expectations:

  • Dependent on specific transformations and substrate electronics/sterics; establish baseline yields via small-scale scouting runs.

Safety and Handling

Safety information specific to this item is not provided in the Product Data. Always consult the product SDS for authoritative guidance before use.

• Item-specific (from Product Data):

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

• General laboratory precautions (good practice):

  • Wear appropriate PPE: lab coat, safety glasses or face shield, and suitable chemical-resistant gloves.
  • Handle solids and powders in a ventilated enclosure (fume hood) to avoid dust inhalation. Avoid skin and eye contact.
  • Prevent ingestion and inhalation; wash hands thoroughly after handling.
  • Avoid incompatible materials typical for organic compounds (strong oxidizers and strong acids/bases) unless compatibility is verified.
  • If the compound is hydrophobic, spills may be slippery; use absorbent materials compatible with organic compounds for cleanup.

• First-aid overview (defer to SDS for specifics):

  • Inhalation: Move to fresh air; seek medical advice if symptoms persist.
  • Skin/Eye contact: Rinse with water for at least 15 minutes; remove contaminated clothing; seek medical attention as needed.
  • Ingestion: Rinse mouth; do not induce vomiting unless instructed by medical personnel; seek medical advice.

• Waste disposal:

  • Collect and dispose of waste according to local regulations for organic laboratory chemicals; do not discharge to drains.

Solvent Selection

Solvent choice should be driven by solubility, reactivity, and downstream processing needs. Item-specific solubility data are not provided; perform a small-scale solubility screen.

• General polarity considerations:

  • Many neutral organic compounds show good solubility in polar aprotic solvents (DMSO, DMF, DMAc, NMP) and moderate solubility in MeOH/EtOH/IPA, with limited solubility in water.
  • Halogenated solvents (DCM/CHCl3) and ethyl acetate often provide rapid dissolution for non-ionic organics, aiding extraction and chromatography.

• Practical workflow tips:

  • Prepare analytical stocks in DMSO or MeOH when LC-MS or HPLC is anticipated; filter through 0.2 µm PTFE or PVDF prior to injection.
  • For reaction development, start with EtOAc/hexanes for workup and DCM/MeOH for TLC scouting; refine based on observed Rf and stability.
  • If the compound has acid/base functionality (to be verified from structure), modulate pH during liquid-liquid extraction to partition efficiently.

• Small comparison (general):

  • DMSO vs DMF: DMSO offers broader solubility and is easier to remove than NMP, but may complicate some oxidations; DMF is more volatile than DMSO and compatible with many coupling reactions.
  • EtOAc vs DCM: EtOAc is a greener choice with higher polarity index; DCM offers faster dissolution and lower boiling point but requires stricter handling.

• Recommendation:

  • Validate solvent selection empirically for your lot and application, and consult the CoA/SDS for any incompatibilities before scale-up.

Storage and Reconstitution

Follow item-specific storage guidance and adopt best practices for preparing and maintaining solutions.

• Item-specific (from Product Data):

  • Storage Conditions: Room temperature.
  • Shipped In: Not specified for this item; refer to CoA/Spec Sheet.
  • Appearance: Not specified for this item; refer to CoA/Spec Sheet.

• General storage recommendations:

  • Keep tightly closed in the original container, protected from excessive heat, moisture, and direct light.
  • If the compound is moisture- or light-sensitive (to be confirmed via SDS/CoA), store in a desiccator or amber container and limit air exposure.
  • Segregate from incompatible reagents (strong oxidizers/acids/bases) unless compatibility is confirmed.

• Reconstitution and solution handling (research use only):

  • Choose a solvent based on confirmed solubility (e.g., DMSO, MeOH, ACN). Prepare concentrated stocks (e.g., 10–100 mM) and aliquot to minimize freeze–thaw or repeated ambient exposure.
  • For aqueous use, consider co-solvent systems or pH adjustment if compatible with the compound’s stability profile.
  • Label solutions with concentration, solvent, date, and lot; store at recommended temperature and assess stability periodically by HPLC/LC-MS.

• Stability monitoring:

  • Establish a stability-indicating analytical method and check for degradation at defined intervals, especially if solutions are stored for more than one week at room temperature.

• Research Use Note:

  • For research use only. Not for human or veterinary applications.

Structure and Identity

Concise overview of identifiers and structural features provided for this catalog item, with literature context where safely applicable.

• Item-specific (from Product Data):

  • Product Name: Glyhexamide (SKU: G693440)
  • CAS: 451-71-8
  • PubChem CID: 9953
  • InChIKey: 237342 (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.

• Literature/general notes (for orientation only; confirm against CoA/SDS before use):

  • Glyhexamide is described in literature as a small-molecule organic compound; detailed constitutional features (ring systems/functional groups) should be verified against an authoritative database or the item-specific CoA.

• 2D structural description (general guidance):

  • Without an item-specific SMILES or structural drawing, a definitive 2D description cannot be provided here. Users should consult the CoA/SDS for the exact structure used for this product batch.

• Best practice:

  • When precise stereochemistry, ring substitution patterns, or functional group positions are critical to your work, cross-verify CAS and CID in primary databases and match against the batch CoA before synthesis or analytical method development.

Synthetic Utility

The exact functional group manifold for this item is not provided in the Product Data. The following outlines general strategies for small organic molecules once the structure is confirmed from the CoA.

• Potential reactivity domains (general):

  • Amide/urea motifs (if present) can undergo N-acylation, carbamoylation, and serve as H-bond donors/acceptors in supramolecular assembly.
  • Aromatic rings (if present) may be diversified via electrophilic aromatic substitution, cross-coupling (Suzuki, Buchwald–Hartwig, Heck), or directed metalation.
  • Alcohols/phenols (if present) provide handles for esterification, etherification, or carbonate formation.

• Retrosynthetic value:

  • Complex small molecules can be disconnected to simpler amines, isocyanates, acid chlorides, or sulfonyl chlorides, enabling modular library synthesis.
  • Protection strategies (Boc/CBz/Fmoc; silyl ethers; acetal/ketals) can be planned to orthogonalize multi-step routes.

• Analytical support:

  • Track reactions by LC-MS/TLC; verify intermediates by 1H/13C NMR and, where relevant, 2D NMR.
  • Establish a stability-indicating HPLC method early to monitor degradation during workups and storage.

• Caution:

  • Reaction planning must be aligned to the verified structure. Avoid assuming reactivity based on name alone; confirm with CoA and preliminary test reactions.

Target Specificity

Target specificity data (e.g., biological targets, binding partners, antibodies, or epitope details) are not provided for this item.

• Item-specific: Not specified for this item; refer to CoA/Spec Sheet.

• Note:

  • If this compound is to be used as a reference in target-binding studies, determine and document binding parameters (Kd, IC50, selectivity) in your own system and conditions; do not infer from secondary sources without verification.

Foire aux 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 room temperature.

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

The CAS Number is 451-71-8. InChIKey NFRPNQDSKJJQGV-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.