Bupicomide - ≥97% , CAS No.22632-06-0

CAS: 22632-06-0 Cat. No.: B1068522 Fórmula: C₁₀H₁₄N₂O Peso molecular: 178.24 Número EC: 245-143-1 PubChem CID: 31447

CALIDAD & PUREZA ≥97%

Storage

Room temperature

Especificaciones

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Tipo de acción

INHIBITOR

Pureza

≥97%

Nombres e identificadores

Sonrisas canónicas

CCCCC1=CN=C(C=C1)C(=O)N

IUPAC Name

5-butylpyridine-2-carboxamide

InChIKey

VKSPIPWLHGKJQO-UHFFFAOYSA-N

INCHI

1S/C10H14N2O/c1-2-3-4-8-5-6-9(10(11)13)12-7-8/h5-7H,2-4H2,1H3,(H2,11,13)

Isómeros SMILES

CCCCC1=CN=C(C=C1)C(=O)N

PubChem CID

31447

Peso molecular

178.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxamides
• Alternative Parents: 2-heteroaryl carboxamides Heteroaromatic compounds Primary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridinecarboxamide - 2-heteroaryl carboxamide - Heteroaromatic compound - Primary carboxylic acid amide - Carboxamide group - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyridinecarboxamides. These are compounds containing a pyridine ring bearing a carboxamide.
• 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

Propiedades químicas y físicas

• Peso molecular: 178.230 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 178.111 Da
• Monoisotopic Mass: 178.111 Da
• Topological Polar Surface Area: 56.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 170.000
• 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 vendor-tested biological applications are specified for this item. The following are general best practices for handling small molecules in research workflows:

• Stock preparation: Dissolve in dry DMSO or an appropriate organic solvent to prepare a concentrated stock (e.g., 10–100 mM). Vortex/sonicate as needed; verify concentration by UV or quantitative NMR if critical.
• Filtration: If sterility or particulate-free solutions are required, filter through 0.22 µm PTFE or nylon filters compatible with the solvent.
• Assay use: Limit DMSO content in biological assays (commonly ≤0.1–0.5% v/v) and include vehicle controls. Monitor for precipitation on dilution.
• Stability: Protect from excessive light and moisture until compound-specific stability is known. Use fresh dilutions for sensitive assays.

For compound-specific protocols (e.g., target engagement assays), please consult primary literature after confirming the structure/identity from the CoA/SDS.

Biological Roles

Compound-specific biological functions or pathway interactions are not provided in this listing.

• Research use only: This material is supplied strictly for laboratory research applications. No medical, diagnostic, or clinical use is intended or implied.
• General guidance for small molecules in biology:
  • When designing cell-based assays, confirm solubility and vehicle tolerance (e.g., DMSO ≤0.1–0.5% v/v for many cell lines).
  • Establish baseline cytotoxicity (e.g., resazurin/ATP assays) before target-phenotype studies.
  • Verify stability in assay media (protein binding, hydrolysis, oxidation) and quantify carryover/adsorption in plastics vs glass.
• Target annotation:
  • If literature assigns targets or pathways to Bupicomide, ensure verification in your system and avoid extrapolation across cell types or species without controls.

Please consult primary literature and the product CoA/SDS for any structure-enabled biological discussion.

Buffer Applications

This section is not typically applicable. Bupicomide is a small organic compound rather than a classical buffer reagent, and no pKa or buffering range is provided.

• If formulated in aqueous systems, prepare stock solutions in a suitable cosolvent (e.g., DMSO) and dilute into pre-made buffers (PBS, HEPES, MOPS) validated for your assay.
• Determine compound stability across the working pH range empirically using a stability-indicating analytical method.

Green Alternatives

Without structure-specific use cases, green chemistry guidance is provided at the workflow level rather than the molecule itself.

• Solvent stewardship (general):
  • Prefer water, ethanol, 2-MeTHF, CPME, EtOAc, and propylene carbonate where compatible with solubility/reactivity. Avoid chlorinated solvents unless necessary for performance.
  • For analytical prep, use ACN over MeOH if waste minimization via higher efficiency is feasible; consider supercritical CO2 for certain separations.
• Process intensification:
  • Minimize excess reagents and perform high-concentration reactions where selectivity permits.
  • Explore flow chemistry to reduce solvent inventory and improve heat/mass transfer.
• Energy use:
  • Favor ambient temperature operations and catalytic conditions; avoid cryogenic steps unless critical for selectivity.
• Waste and EHS:
  • Implement in-line scavengers and solvent recycling. Use micro-scale screenings to reduce material consumption for library members.

For compound-specific greener substitutions or life-cycle assessments, structural information is needed; please consult the CoA/SDS and your internal green chemistry guide.

Pharmaceutical Uses

No excipient/formulation role or pharmacopeial status is provided in this listing. This material is offered for research use only and is not intended for human or veterinary use.

• Formulation guidance for research settings (general):
  • Create concentrated DMSO or ethanol stock solutions, filter-sterilize through PTFE/nylon if required for cell assays, and dilute into buffered media while monitoring precipitation.
  • For in vitro ADME method development (e.g., microsomal stability, plasma protein binding), ensure identity/purity via CoA and internal QC prior to testing.
• Regulatory note: Do not use for API manufacturing, clinical trials, or any therapeutic application. No claims of safety, efficacy, or GMP compliance are made for this product.

Physical Properties

Item-specific physicochemical data are not included in this listing.

• Appearance: Not specified for this item; refer to CoA/Spec Sheet.
• Melting point: Not specified for this item; refer to CoA/Spec Sheet. (literature values should be verified against the supplied batch CoA)
• 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. (Assess experimentally in your intended medium; begin with DMSO, MeOH, ACN, PBS if biologically oriented work is anticipated.)
• LogP/LogD, pKa: Not specified for this item; refer to CoA/Spec Sheet.
• Refractive index (nD): Not applicable/unknown for solids; Not specified for this item; refer to CoA/Spec Sheet.

Practical guidance (general):

• If the compound is supplied as a solid, establish a preliminary solubility panel (e.g., DMSO, MeOH, EtOH, ACN, DMF, aqueous buffers with cosolvent) and confirm by HPLC/UPLC.
• For hygroscopic or polymorphic substances, record DSC/TGA and PXRD to confirm state and purity; consult batch CoA for declared form.
• If volatility is suspected, handle under closed systems and confirm mass recovery after transfers.

Quality and Grades

Grade/purity details are not specified in this item listing.

• Grade/Purity: Not specified for this item; refer to CoA/Spec Sheet.
• Stabilizers/Inhibitors: Not specified for this item; refer to CoA/Spec Sheet.
• What the grade means (general guidance):
  • Research-grade small molecules are typically supplied with a purity statement (e.g., HPLC area %) and may include orthogonal methods (1H NMR, MS). HPLC grade or LC–MS grade denotes low residual UV-absorbing impurities and suitability for trace work.
  • If a salt form, solvate, or hydrate is relevant, the CoA will specify form, counterion content, and assay on anhydrous basis.
• Batch-specific documentation:
  • CoA typically includes identity (NMR/MS), purity (HPLC/UPLC), water (KF), and residual solvents (GC) where applicable. Always verify that the analytical method aligns with your intended use (e.g., UV detection wavelength, gradient).
• Recommendation:
  • If you require enhanced specifications (e.g., metal content, residual solvent limits, bioburden/endotoxin for sensitive assays), contact us for a custom production lot and tailored QC.

Reaction and Applications

This product is provided as a member of a small-molecule and compound library. Specific reactivity profiles and application domains for Bupicomide are not detailed in the item listing.

• General research uses for library compounds:
  • Screening in chemical biology or probe development (non-clinical, research only).
  • Method development standards for analytical workflows (HPLC/UPLC/MS), once identity is confirmed via CoA/SDS.
  • Starting material or reference compound in medicinal chemistry SAR if permitted by structure and IP landscape.
• Practical tips (general):
  • Confirm identity and purity by orthogonal methods (HPLC with PDA, HRMS, 1H/13C NMR) before deploying in assays.
  • Establish stability indicating methods under your storage/assay conditions (light, pH, oxidative stress) since degradation pathways are compound-dependent.
  • If derivatization is envisioned, map functional group compatibility via small-scale test reactions before scale-up.

Note: For compound-specific reaction classes (e.g., cross-coupling handles, nucleophile/electrophile behavior), refer to the structure in the CoA or authoritative databases.

Reaction Conditions

Compound-specific reaction conditions are not provided. If you intend to use Bupicomide as a substrate or reference standard, establish conditions empirically based on its confirmed functional groups.

General guidance:

• Solvents: Start with polar aprotics (DMSO, DMF, ACN) or ethers/esters (THF, EtOAc) as dictated by solubility and reactivity.
• Temperature: Begin at ambient; escalate cautiously (30–80°C) while monitoring for degradation by TLC or LC–MS. Avoid strong acid/base until stability is known.
• Catalysts and reagents: Select based on functional group analysis (e.g., Pd for cross-couplings, borohydrides for carbonyl reductions). Use literature precedents once the exact structure is verified.
• Workup: Quench conditions should be aligned with sensitive motifs; employ buffered aqueous workups if acid/base lability is suspected.
• Analytical control: Implement in-process controls (UPLC with PDA + MS) and stability-indicating methods to track minor impurities.

Safety and Handling

Safety classification and GHS details are not provided in this listing. Always consult the product’s SDS for authoritative hazard, handling, and disposal information.

• GHS/CLP: Not specified for this item; refer to SDS.
• Signal word, hazard (H) and precautionary (P) statements: Not specified for this item; refer to SDS.
• Expected laboratory controls (general best practice):
  • Use in a chemical fume hood with appropriate PPE: lab coat, safety glasses, and suitable chemical-resistant gloves.
  • Avoid inhalation of dusts/aerosols and contact with skin/eyes. Prevent environmental release.
• Storage incompatibilities (general):
  • Until specific data are confirmed, segregate from strong oxidizers and strong acids/bases. Keep containers tightly closed.
• First aid (overview; defer to SDS):
  • 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; obtain medical attention as needed.
  • Ingestion: Rinse mouth; do not induce vomiting unless directed by medical personnel.
• Spill/accidental release (general):
  • Avoid dust formation; absorb/collect with inert material; dispose according to local regulations and SDS guidance.
• Waste: Handle as organic laboratory waste; verify EHS classification per SDS before disposal.

Solvent Selection

Solubility and polarity parameters for this specific item are not provided. Selection should be guided by small-molecule general practice and preliminary screening.

• Starting solvents (general screening panel):
  • DMSO (high-boiling, polar aprotic) for stock solutions; miscible with water when diluted.
  • Methanol, ethanol, acetonitrile for analytical and preparative work.
  • DMF/DCM/EtOAc/THF for reaction setup or extraction as appropriate.
• Miscibility and partitioning: Without a reported logP/logD, evaluate phase behavior empirically. Use shake-flask (water/Octanol or buffer/IP extraction) to estimate distribution.
• When to choose alternatives:
  • If UV detection is required <220 nm, prefer LC–MS grade ACN/MeOH for lower background.
  • For moisture-sensitive chemistries, rigorously dry polar aprotics (DMSO/DMF) or use ethers/esters with molecular sieves as needed.
• Tip: Record concentration limits for each solvent at room temperature and at modest heating (30–40°C) to inform formulation and assay design.

Storage and Reconstitution

• Storage conditions (from Product Data): Room temperature.
• Shipped in: Not specified for this item; refer to CoA/Spec Sheet.
• Container: Keep tightly closed in the original container; use desiccation if hygroscopicity is observed.

Reconstitution and handling (general guidance):

• Reconstitution solvent: Select based on solubility screening (DMSO, MeOH, EtOH, ACN are common). Begin with DMSO for highest likelihood of dissolution.
• Stock solutions: Prepare aliquots to avoid repeated freeze–thaw of solution stocks. If storing solutions, -20°C or -80°C is commonly used for DMSO stocks; validate stability analytically.
• Light/moisture sensitivity: Until known, minimize exposure to light and ambient humidity. Purge headspace with inert gas if oxidation is a concern for your use case.
• Stability: Refer to batch CoA for any stated retest date. Implement periodic QC (HPLC/UPLC) for long-term projects.

Note: Always defer to the SDS and CoA for item-specific storage, compatibility, and stability details.

Structure and Identity

Overview: Bupicomide is listed in our small-molecule and compound library. Item-specific structural identifiers beyond CAS and CID are not supplied in this listing.

• CAS: 22632-06-0 (Product-specific)
• PubChem CID: 31447 (Product-specific)
• InChIKey: Not specified for this item; refer to CoA/Spec Sheet. (Product Data shows a placeholder that does not conform to standard InChIKey length)
• 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 (general guidance):

• Functional groups, ring systems, and stereochemistry are not provided in this listing. Consult the Certificate of Analysis (CoA), Specification Sheet, or SDS for definitive identifiers used by your regulatory body or ELN.
• For unambiguous identification in your LIMS/ELN, we recommend cross-referencing the CAS and CID above with authoritative databases (PubChem, CAS Registry) and appending the canonical SMILES and InChIKey to your internal record.

2D structure description:

• Not provided in this item listing. Please refer to the CoA/SDS or reputable database records for a depiction and naming of the core scaffold and substituents.

Synthetic Utility

Structure-specific synthetic roles (e.g., as a building block or intermediate) cannot be outlined without the functional group information. The following general considerations apply to library compounds:

• If the molecule contains common handles (e.g., aryl halide, nitrile, ester, amide, amine), it may participate in cross-coupling, nucleophilic substitutions, reductions/oxidations, or amidation chemistry. Confirm by reviewing the structural data in the CoA or databases associated with CAS 22632-06-0.
• For late-stage diversification, consider C–H functionalization or photocatalytic methods if the core scaffold supports these transformations.
• Use small-scale scouting experiments to determine chemoselectivity and protecting-group needs; verify product identity via LC–MS and NMR before scale-up.

Target Specificity

Not applicable for this product category. Bupicomide is not supplied as a biological macromolecule (e.g., antibody, enzyme, ligand-labeled probe) with defined species reactivity or epitope information.

• No antigen, epitope, clone, or isotype data are associated with this listing.
• For biochemical targeting studies, consult primary literature for any reported molecular targets and confirm independently in your assay system.

Preguntas frecuentes

What is the purity of this product?

This product is supplied at ≥97% 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 22632-06-0, the molecular formula is C10H14N2O, and the molecular weight is 178.24 g/mol. InChIKey VKSPIPWLHGKJQO-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.