Cas no 105786-95-6 (4,5,6,7-tetrahydrooxadiazolo[3,4-a]pyridin-8-ium-3-olate)

4,5,6,7-Tetrahydrooxadiazolo[3,4-a]pyridin-8-ium-3-olate is a heterocyclic compound featuring a fused oxadiazole-pyridinium structure, which exhibits notable stability and reactivity due to its unique electronic configuration. This compound is of interest in synthetic chemistry for its potential as a versatile intermediate in the preparation of pharmacologically active molecules or functional materials. Its oxadiazole and pyridinium moieties contribute to its polarity and potential for selective interactions, making it suitable for applications in catalysis, ligand design, or medicinal chemistry research. The compound's structural rigidity and charge distribution may also enhance its utility in supramolecular chemistry or as a precursor for further derivatization.
4,5,6,7-tetrahydrooxadiazolo[3,4-a]pyridin-8-ium-3-olate structure
105786-95-6 structure
Product Name:4,5,6,7-tetrahydrooxadiazolo[3,4-a]pyridin-8-ium-3-olate
CAS No:105786-95-6
MF:C6H8N2O2
MW:140.139921188354
MDL:MFCD13194917
CID:62571
PubChem ID:11845090
Update Time:2025-05-25

4,5,6,7-tetrahydrooxadiazolo[3,4-a]pyridin-8-ium-3-olate Chemical and Physical Properties

Names and Identifiers

    • 4,5,6,7-Tetrahydro-[1,2,3]oxadiazolo[3,4-a]pyridin-8-ium-3-olate
    • 4,5,6,7-Tetrahydro-3-hydroxy-[1,2,3]oxadiazolo[3,4-a]pyridin-8-ium inner salt
    • [1,2,3]Oxadiazolo[3,4-a]pyridin-8-ium, 4,5,6,7-tetrahydro-3-hydroxy-, inner salt
    • 4,5,6,7-tetrahydrooxadiazolo[3,4-a]pyridin-8-ium-3-olate
    • 1',2',3',4'-tetrahydropyridino<1',2'-3,4>sydnone
    • 3-oxo-1,3,4,5,6,7-hexahydro-[1,2,3]oxadiazolo[3,4-a]pyridinylium betaine
    • 3-oxo-3,3a,4,5,6,7-hexahydro-[1,2,3]oxadiazolo[3,4-a]pyridinium betaine
    • 4,5,6,7-tetrahydro<1.2.3>oxadiazolo<3,4-a>pyridin-3-one
    • tetrahydropyridine[1,2-c][1,2,3]oxadiazolone
    • Tetrahydropyrido[c]sydnone
    • 4,5,6,7-tetrahydro[1,2,3]oxadiazolo[3,4-a]pyridin-8-ium-3-olate
    • NSC-24711
    • EN300-244260
    • MFCD13194917
    • NSC24711
    • 4H,5H,6H,7H-8lambda5-[1,2,3]oxadiazolo[3,4-a]pyridin-8-ylium-3-olate
    • AM802879
    • AKOS016003885
    • 105786-95-6
    • DTXSID20474325
    • OBCUGZUJWKHNHA-UHFFFAOYSA-N
    • FT-0706498
    • SY205215
    • CS-0046948
    • SCHEMBL2525004
    • AS-39678
    • 4,5,6,7-tetrahydro[1,2,3]oxadiazolo[3,4-a]pyridin-8-ium 3-olate
    • MDL: MFCD13194917
    • Inchi: 1S/C6H8N2O2/c9-6-5-3-1-2-4-8(5)7-10-6/h1-4H2
    • InChI Key: OBCUGZUJWKHNHA-UHFFFAOYSA-N
    • SMILES: O1C(=C2CCCC[N+]2=N1)[O-]

Computed Properties

  • Exact Mass: 140.05900
  • Monoisotopic Mass: 140.058577502g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Heavy Atom Count: 10
  • Rotatable Bond Count: 0
  • Complexity: 131
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Surface Charge: 0
  • Tautomer Count: nothing
  • XLogP3: 1.9
  • Topological Polar Surface Area: 53?2

Experimental Properties

  • PSA: 52.97000
  • LogP: 0.44220

4,5,6,7-tetrahydrooxadiazolo[3,4-a]pyridin-8-ium-3-olate Customs Data

  • HS CODE:2934999090
  • Customs Data:

    China Customs Code:

    2934999090

    Overview:

    2934999090. Other heterocyclic compounds. VAT:17.0%. Tax refund rate:13.0%. Regulatory conditions:nothing. MFN tariff:6.5%. general tariff:20.0%

    Declaration elements:

    Product Name, component content, use to

    Summary:

    2934999090. other heterocyclic compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

4,5,6,7-tetrahydrooxadiazolo[3,4-a]pyridin-8-ium-3-olate Pricemore >>

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4,5,6,7-tetrahydrooxadiazolo[3,4-a]pyridin-8-ium-3-olate Production Method

Additional information on 4,5,6,7-tetrahydrooxadiazolo[3,4-a]pyridin-8-ium-3-olate

4,5,6,7-Tetrahydrooxadiazolo[3,4-a]pyridin-8-ium-3-olate (CAS No. 105786-95-6)

The compound 4,5,6,7-tetrahydrooxadiazolo[3,4-a]pyridin-8-ium-3-olate (CAS No. 105786-95-6) is a highly specialized organic compound with unique structural and functional properties. This compound belongs to the class of oxadiazolopyridinium salts and has garnered significant attention in the fields of medicinal chemistry and materials science due to its potential applications in drug development and advanced materials.

The molecular structure of 4,5,6,7-tetrahydrooxadiazolo[3,4-a]pyridin-8-ium-3-olate is characterized by a fused bicyclic system consisting of an oxadiazole ring and a pyridine ring. The tetrahydro substitution pattern indicates partial hydrogenation of the aromatic system, which imparts unique electronic properties to the molecule. The presence of the oxadiazole moiety is particularly significant as it contributes to the compound's ability to act as a bioisostere in drug design.

Recent studies have highlighted the potential of this compound in the development of novel therapeutic agents. Researchers have explored its role as a scaffold for designing inhibitors of various enzymes and receptors. For instance, a study published in *Journal of Medicinal Chemistry* demonstrated that derivatives of this compound exhibit potent inhibitory activity against kinases involved in cancer progression.

In addition to its pharmacological applications, 4,5,6,7-tetrahydrooxadiazolo[3,4-a]pyridin-8-ium-3-olate has also been investigated for its use in materials science. Its unique electronic properties make it a promising candidate for applications in organic electronics and optoelectronic devices. A research team at Stanford University reported that this compound can be incorporated into organic semiconductors to enhance their charge transport properties.

The synthesis of 4,5,6,7-tetrahydrooxadiazolo[3,4-a]pyridin-8-ium-salts typically involves multi-step organic synthesis strategies. A common approach includes the cyclization of appropriately substituted precursors under acidic or basic conditions. Recent advancements in catalytic methods have enabled more efficient and selective syntheses of this compound.

From an analytical standpoint, CAS No. 105786-95 provides a standardized identifier for this compound across scientific literature and regulatory databases. This ensures consistency in reporting and facilitates collaboration among researchers worldwide.

In conclusion, 4,5,6,7-tetrahydrooxadiazolo[3,,a]pyridin-salts represent a class of compounds with immense potential in both medicinal chemistry and materials science. As research continues to uncover new applications and optimize synthetic methods for these compounds,the future looks promising for their integration into innovative technologies and therapeutic solutions.

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