Cas no 4808-64-4 (2,6-Dimethyl-4-nitropyridin-1-ium-1-olate)

2,6-Dimethyl-4-nitropyridin-1-ium-1-olate is a nitropyridine derivative characterized by its unique zwitterionic structure, combining a nitro group and an N-oxide functionality. This compound exhibits notable stability and reactivity, making it valuable in synthetic chemistry as an intermediate for heterocyclic transformations. Its electron-deficient pyridine core facilitates nucleophilic substitution reactions, while the N-oxide moiety enhances solubility in polar solvents. The dimethyl substitution at the 2- and 6-positions further influences steric and electronic properties, improving selectivity in organic synthesis. Applications include the preparation of pharmaceuticals, agrochemicals, and functional materials, where its structural features enable precise molecular design. The compound is typically handled under controlled conditions due to its potential sensitivity.
2,6-Dimethyl-4-nitropyridin-1-ium-1-olate structure
4808-64-4 structure
Product Name:2,6-Dimethyl-4-nitropyridin-1-ium-1-olate
CAS No:4808-64-4
MF:C7H8N2O3
MW:168.15002155304
CID:329031
PubChem ID:20945
Update Time:2025-05-24

2,6-Dimethyl-4-nitropyridin-1-ium-1-olate Chemical and Physical Properties

Names and Identifiers

    • Pyridine, 2,6-dimethyl-4-nitro-, 1-oxide
    • 2,6-dimethyl-4-nitro-1-oxidopyridin-1-ium
    • 2,6-DIMETHYL-4-NITROPYRIDIN-1-IUM-1-OLATE
    • 2,6-dimethyl-4-nitropyridine N oxide
    • 2,6-dimethyl-4-nitropyridine 1-oxide
    • 2,6-DIMETHYL-4-NITROPYRIDINE-1-OXIDE
    • 2,6-Dimethyl-4-nitro-pyridin-1-oxid
    • 2,6-DiMethyl-4-nitropyridine N-oxide
    • 2,6-dimethyl-4-nitropyridine-N-oxide
    • 2,6-LUTIDINE,4-NITRO-,1-OXIDE
    • 4-Nitro-2,6-lutidine-1-oxide
    • NSC5094
    • SCHEMBL589656
    • 5-20-06-00052 (Beilstein Handbook Reference)
    • AKOS004906923
    • 4808-64-4
    • 2,6-Dimethyl-4-nitropyridine1-oxide
    • NSC-5094
    • AH-232/02739038
    • 4-NITRO-2,6-LUTIDINE 1-OXIDE
    • BRN 0150169
    • UNII-25F79GKV74
    • NSC 5094
    • 2,6-Dimethyl-4-nitro-pyridine 1-oxide
    • 4-nitro-2, 6-lutidine 1-oxide
    • AI3-60231
    • 2,6-dimethyl-4-ni-tropyridine N-oxide
    • 4-Nitro-2,6-dimethylpyridine-N-oxide
    • MFCD00023406
    • A871958
    • 4-Nitro-2,6-dimethylpyridine 1-oxide
    • BS-24902
    • LFPUGENPUAERSG-UHFFFAOYSA-N
    • 2,6-LUTIDINE, 4-NITRO-, 1-OXIDE
    • 10.14272/LFPUGENPUAERSG-UHFFFAOYSA-N.1
    • EN300-104810
    • doi:10.14272/LFPUGENPUAERSG-UHFFFAOYSA-N.1
    • J-400642
    • 25F79GKV74
    • DTXSID70197411
    • STL334886
    • G22099
    • pyridine 1-oxide, 2,6-dimethyl-4-nitro-
    • AC-907/25004686
    • 2,6-Dimethyl-4-nitropyridin-1-ium-1-olate
    • MDL: MFCD00023406
    • Inchi: 1S/C7H8N2O3/c1-5-3-7(9(11)12)4-6(2)8(5)10/h3-4H,1-2H3
    • InChI Key: LFPUGENPUAERSG-UHFFFAOYSA-N
    • SMILES: [O-][N+]1C(C)=CC(=CC=1C)[N+](=O)[O-]

Computed Properties

  • Exact Mass: 168.05300
  • Monoisotopic Mass: 168.053492
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 0
  • Heavy Atom Count: 12
  • Rotatable Bond Count: 1
  • Complexity: 168
  • 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
  • Topological Polar Surface Area: 71.3
  • XLogP3: 0.5

Experimental Properties

  • Density: 1.3
  • Boiling Point: 413.8°Cat760mmHg
  • Flash Point: 204.1°C
  • PSA: 71.28000
  • LogP: 2.16330

2,6-Dimethyl-4-nitropyridin-1-ium-1-olate Customs Data

  • HS CODE:2933399090
  • Customs Data:

    China Customs Code:

    2933399090

    Overview:

    2933399090. Other compounds with non fused pyridine rings in structure. 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, Please indicate the appearance of Urotropine, 6- caprolactam please indicate the appearance, Signing date

    Summary:

    2933399090. other compounds containing an unfused pyridine ring (whether or not hydrogenated) in the structure. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

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2,6-Dimethyl-4-nitropyridin-1-ium-1-olate Related Literature

Additional information on 2,6-Dimethyl-4-nitropyridin-1-ium-1-olate

2,6-Dimethyl-4-nitropyridin-1-ium-1-olate: A Comprehensive Overview

The compound 2,6-Dimethyl-4-nitropyridin-1-ium-1-olate (CAS No. 4808-64-4) is a significant entity in the field of organic chemistry, particularly within the realm of heterocyclic compounds. This compound has garnered attention due to its unique structural properties and potential applications in various scientific domains. In this article, we delve into the chemical structure, synthesis methods, applications, and recent research advancements associated with this compound.

Chemical Structure and Properties: The molecular structure of 2,6-Dimethyl-4-nitropyridin-1-ium-1-olate is characterized by a pyridine ring system with substituents at positions 2, 4, and 6. The presence of methyl groups at positions 2 and 6, along with a nitro group at position 4, imparts distinct electronic and steric properties to the molecule. The nitro group acts as an electron-withdrawing substituent, influencing the overall reactivity and stability of the compound. Recent studies have highlighted the importance of such substituent effects in determining the compound's behavior in different chemical environments.

Synthesis and Characterization: The synthesis of 2,6-Dimethyl-4-nitropyridin-1-ium-1-olate involves a multi-step process that typically begins with the preparation of the corresponding pyridine derivative. Advanced synthetic techniques, including nucleophilic aromatic substitution and oxidation reactions, are employed to achieve the desired product. Modern characterization methods such as NMR spectroscopy, IR spectroscopy, and X-ray crystallography have been instrumental in confirming the molecular structure and purity of this compound.

Applications in Chemistry: The compound finds applications in various areas of chemistry, including pharmaceuticals, agricultural chemistry, and materials science. In pharmaceuticals, its unique electronic properties make it a promising candidate for drug design and development. Recent research has explored its potential as a precursor for bioactive molecules with anti-inflammatory and anticancer properties.

Recent Research Advancements: Over the past few years, there has been a surge in research focusing on 2,6-Dimethyl-4-nitropyridin-1-ium-1-oate due to its versatility as a building block in organic synthesis. Studies have demonstrated its role in constructing complex heterocyclic frameworks, which are essential for developing advanced materials with tailored properties.

Environmental Considerations: As with any chemical compound, understanding its environmental impact is crucial. Research into the degradation pathways and toxicity profiles of 2,6-Dimethyl...

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