CID 57497238 - ≥95% , CAS No.179942-51-9

CAS: 179942-51-9 Cat. No.: C1000576 Formula: C₇H₈BNO₃ Peso molecolare: 164.95 PubChem CID: 57497238

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

B(C1=CC=C(C=C1)C=NO)(O)O

IUPAC Name

[4-[(E)-hydroxyiminomethyl]phenyl]boronic acid

InChIKey

BHSGANPJSINVBL-WEVVVXLNSA-N

INCHI

1S/C7H8BNO3/c10-8(11)7-3-1-6(2-4-7)5-9-12/h1-5,10-12H/b9-5+

Isomeri SMILES

B(C1=CC=C(C=C1)/C=N/O)(O)O

PubChem CID

57497238

Peso molecolare

164.95

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Boronic acids Aldoximes Organic metalloid salts Organometalloid compounds Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Aldoxime - Boronic acid - Boronic acid derivative - Organic metalloid salt - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organonitrogen compound - Organic metalloid moeity - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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: 164.960 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 165.06 Da
• Monoisotopic Mass: 165.06 Da
• Topological Polar Surface Area: 73.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 155.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

XLogP3

Application Protocols

Applicability

• Tested applications (WB, IHC, IF, FC) and recommended dilutions are relevant to antibodies/proteins. No such data are provided for this small-molecule item.

General handling

• If preparing assay stocks, dissolve to a known concentration in a suitable solvent (often DMSO), sterile-filter if required for cell-based work, and store aliquots to avoid repeated freeze–thaw. Validate concentration by UV or quantitative NMR where possible.

Biological Roles

Item-specific (from Product Data)

• No biological function or target information is provided for CID 57497238.

General note

• If used as a biochemical tool compound or screening molecule, consult primary literature and the CoA for any reported targets, pathways, or assay contexts. In the absence of verified structural identity and peer-reviewed data, do not ascribe biological roles.

Research-use notice

• For research use only. Not for human or veterinary use, clinical diagnostics, or therapeutic applications.

Buffer Applications

Applicability

• No information indicates that this item is a buffering agent or a buffer component.

Guidance

• If dissolution into biological buffers is required (e.g., PBS, HEPES, Tris), confirm chemical compatibility and stability across the intended pH range. Prepare stock solutions in DMSO or ethanol before dilution if aqueous solubility is limited.

Green Alternatives

Applicability

• Specific green chemistry assessment depends on the compound’s structure, hazard profile, and solvent/energy demands—none of which are specified here.

General guidance

• Prefer greener solvents (water, 2-MeTHF, cyclopentyl methyl ether, ethanol, ethyl acetate, propylene carbonate) where compatible with the compound’s solubility and stability.
• Optimize concentration and temperature to reduce solvent volume and energy input. Consider catalytic over stoichiometric methods when feasible.
• Evaluate life-cycle aspects (renewable feedstocks, waste minimization, and potential for solvent recycling) once the compound’s identity and typical use are established.

Trade-offs

• Greener substitutions must preserve performance and product quality; confirm impurity profiles and reaction kinetics under modified conditions by analytical comparison to the original process.

Pharmaceutical Uses

Applicability

• No pharmacopeial status, excipient role, or formulation use is provided for this item.

General guidance

• If contemplated for preclinical research formulations (non-clinical only):
  • Characterize polymorphism (for solids), hygroscopicity, and degradation pathways.
  • Establish vehicle compatibility (e.g., PEG400, Captisol, ethanol/cremophor/saline) and pH stability where appropriate.
• Do not use in human or veterinary products. For research use only, as stated in the Product Data.

Physical Properties

Item-specific (from Product Data)

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

Typical physicochemical data

• Boiling point, melting point, density, refractive index, solubility, logP/logD, pKa: Not specified for this item; refer to CoA/Spec Sheet.

Guidance (general)

• In absence of reported values, determine key properties empirically or from an authenticated database entry that matches the verified structure. For solids, record DSC/TGA and onset MP; for liquids, measure density and refractive index at 20–25 °C.
• Solubility screening: begin with water, MeOH, EtOH, ACN, DMSO, DMF, acetone, EtOAc, toluene, and hexanes. Start at 1–10 mg/mL with sonication at ambient temperature. Document pH-dependent solubility if ionizable groups are present.
• Stability checks: conduct thin-layer chromatography (TLC) or LC over 48–72 h at room temperature and elevated temperature (40 °C) to assess hydrolysis/oxidation sensitivity.

Quality and Grades

Item-specific (from Product Data)

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

Guidance on grades (general)

• If supplied as analytical, ACS, or HPLC grade: these typically indicate tight control of assay and trace impurities; HPLC grade emphasizes low UV absorbance and particulate levels for chromatographic applications.
• If supplied as biochemical or molecular biology grade: typically filtered/low nuclease and protease activity; verify specifications on CoA for intended life-science workflows.
• Assay reporting: Expect either area% (chromatographic) or weight% assay, with residual solvent and water content (KF) optionally listed. Since none are provided here, treat critical impurities (e.g., metals, stabilizers, peroxides) as unknown and verify by CoA or in-house QC.

Stabilizers and additives

• Stabilizer content, if any, is not provided. If your application is sensitive (e.g., photophysics, catalysis, or bioassays), confirm the absence/presence of inhibitors, antioxidants, or salts before use.

Reaction and Applications

Item-specific (from Product Data)

• Manufacturer Applications: Not specified.

General considerations

• Without a confirmed structure for CID 57497238, specific reaction classes and synthetic roles cannot be assigned. If this item is intended as a small-molecule building block or screening compound, typical uses could include method development, SAR screening, or reference standard applications—verify with the CoA and SDS.

Practical tips

• If using as a reagent or intermediate: perform a small-scale test reaction to gauge stability toward acids, bases, nucleophiles, and oxidants. Monitor by TLC/LC-MS.
• Drying: For moisture-sensitive compounds, dry under vacuum (ambient–40 °C) over P2O5 or molecular sieves as appropriate. Only apply heat if thermal stability is confirmed.
• Inert atmosphere: If oxidation-prone functionalities are suspected (e.g., aldehydes, phosphines, boronates), handle under nitrogen/argon and minimize air exposure.
• Analytical characterization: Establish an identity and purity baseline by NMR, HRMS, HPLC/UPLC, and, if volatile, GC-MS. Retain reference spectra tied to the lot/CoA.

Reaction Conditions

Item-specific (from Product Data)

• No reaction condition guidance is provided for this item.

General guidance

• Select conditions based on the verified functional groups and stability profile:
  • Couplings: Pd-catalyzed cross-couplings (Suzuki, Buchwald–Hartwig, Sonogashira) typically run in toluene/1,4-dioxane/DMF with bases like K3PO4, Cs2CO3, or NaOtBu at 50–110 °C.
  • Carbonyl chemistry: reductive amination (NaBH3CN, BH3·THF, or H2/Pd-C) in MeOH/THF; oxidations (Dess–Martin, TEMPO) in DCM/MeCN.
  • Heterocycle formation: cyclocondensations under acid/base catalysis in polar aprotic solvents.
• Always pilot at 0.05–0.2 mmol scale, monitor by LC-MS, and confirm mass balance. Adjust temperature and equivalents to minimize byproducts.
• Drying/atmosphere: Use anhydrous solvents and inert gas if moisture/air sensitivity is suspected.

Safety and Handling

Item-specific (from Product Data)

• Storage Conditions: Room temperature
• GHS/CLP: Not specified for this item; refer to SDS.
• Signal word, H-statements, pictograms: Not specified for this item; refer to SDS.

General laboratory safety (defer to SDS as authoritative)

• Use appropriate PPE: lab coat, safety glasses or goggles, and chemically resistant gloves (e.g., nitrile). Employ a certified fume hood when handling powders, volatile liquids, or reagents with unknown hazard profiles.
• Avoid inhalation of dusts/vapors and prevent skin/eye contact. Do not pipette by mouth. Wash thoroughly after handling. Keep containers tightly closed and properly labeled.
• Incompatibilities: Unknown for this item. Until hazards are known, segregate from strong acids/bases, strong oxidizers/reducers, and sources of ignition. Do not store with peroxidizable solvents unless product is confirmed non-reactive.
• First aid (overview; consult SDS): In case of skin/eye contact, rinse with water for at least 15 minutes; remove contaminated clothing. If inhaled, move to fresh air. If ingested, rinse mouth; do not induce vomiting unless directed by medical personnel. Seek medical attention if symptoms persist.
• Spill response: Contain and absorb with inert material (vermiculite/diatomaceous earth). Avoid dust generation. Dispose in accordance with institutional and local regulations.
• Fire-fighting: Use an appropriate extinguishing agent (CO2, dry chemical, foam) as compatible with surrounding materials. Combustion products and flash point are unknown—firefighters should wear self-contained breathing apparatus.

Solvent Selection

Item-specific (from Product Data)

• No solubility or polarity data are provided for this item.

Practical selection strategy (general)

• Begin with a tiered solubility screen to identify working solvents:
  • Polar protic: water, methanol, ethanol, isopropanol.
  • Polar aprotic: acetonitrile, DMSO, DMF, DMA, acetone, ethyl acetate (moderately polar).
  • Nonpolar: toluene, dichloromethane, chloroform, MTBE, hexanes/heptane.
• For bioassays, DMSO is a common vehicle. Prepare a concentrated DMSO stock (e.g., 10–100 mM) and dilute into assay buffer, ensuring final DMSO ≤1–2% v/v unless your system tolerates more.
• If the compound is ionizable, adjust pH to enhance solubility (acidic species dissolve in basic media and vice versa). Employ co-solvents or cyclodextrins when appropriate.
• Filtration: use 0.2 µm PTFE (organic) or PES/nylon (aqueous) filters compatible with the chosen solvent.

Notes

• Because the structure is not confirmed in the Product Data, experimentally verify solvent compatibility and chemical stability before scale-up or critical measurements.

Storage and Reconstitution

Item-specific (from Product Data)

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

General storage guidance

• Protect from moisture, light, and heat until specific stability data are available. Store in the original, tightly closed container. If the compound is light sensitive (unknown), use amber glassware or foil wrap.
• For hygroscopic or air-sensitive materials (unknown), consider desiccation and/or inert-atmosphere storage.

Reconstitution guidance

• Solvent for reconstitution: Not specified for this item; determine empirically based on solubility screening. For bioassays, a DMSO stock (e.g., 10–100 mM) is common; filter-sterilize through 0.2 µm if sterility is required.
• Aliquoting: Prepare single-use aliquots to minimize degradation from repeated opening.

Stability

• Shelf-life, freeze–thaw stability, and solution stability: Not specified for this item; refer to CoA/Spec Sheet and perform small-scale stability checks relevant to your application.

Research Use Note

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

Structure and Identity

Item-specific (from Product Data)

• Product Name: CID 57497238 (PubChem identifier)
• CAS: 179942-51-9
• InChIKey: 25192 (note: this does not match standard InChIKey formatting; verify against SDS/CoA)
• 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)

• The listing references a PubChem CID. For unambiguous structure, cross-check PubChem CID 57497238 and the CAS 179942-51-9 on your internal documentation. Any discrepancy should be resolved prior to use in regulated workflows.
• Without a SMILES/InChI and confirmed InChIKey, structural features (functional groups, ring systems, stereochemistry) cannot be described here. Obtain the latest CoA/SDS or contact Aladdin Technical Support for the definitive structure record.

2D structural description (not available)

• Not available due to missing structural identifiers in the Product Data. Once SMILES/InChI is confirmed, a concise functional group and scaffold summary can be provided.

Synthetic Utility

Item-specific (from Product Data)

• The functional groups and reactivity of CID 57497238 are not provided; no SMILES/InChI available.

General guidance

• Once the structure is confirmed, map functional handles (e.g., halides, boronates, aldehydes, amines, carboxylates) to common transformations (cross-coupling, amide couplings, reductions/oxidations, cyclizations).
• If the compound is a reference standard, its primary utility may be analytical: calibration of LC/GC methods, retention time indexing, or MS response factor determination.
• For building blocks, consider protecting group strategies, chemoselectivity, and orthogonal coupling manifolds to integrate the compound into target syntheses.

Target Specificity

Applicability

• This section pertains to biological macromolecules (e.g., antibodies, recombinant proteins). The current item is a small-molecule listing with no target annotation.

Item-specific

• Antigen/target, epitope, species reactivity, clone, isotype: Not applicable for this item.