4-Nitropyridine N-oxide - ≥98% , CAS No.1124-33-0

CAS: 1124-33-0 Cat. No.: N119979 Molecular Weight: 140.1 EC Number: 214-395-4

GRADE & PURITY ≥98%

Synonyms

4-nitro-pyridine-N-oxide | 4-Nitropyridine-N-oxide | NCGC00248141-01 | ULB29Z652D | 4-Nitropyridine-1-oxide | WLN: T6NJ AO DNW | FT-0619296 | 4-nitropyridin-1-oxide | AKOS000281983 | RXKNNAKAVAHBNK-UHFFFAOYSA-N | 4-(Hydroxy(oxido)amino)-1lambda~5~-pyridin

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

4-Nitropyridine N-oxide has been reported as a quorum-sensing inhibitor, having IC50 value of 24μg/ml. Facile one-pot arylation and alkylation of 4-nitropyridine N-oxide has been reported. 4-Nitropyridine N-oxide can be prepared from pyridine by oxidation with peracetic acid and nitration. Primary photochemical process of 4-nitropyridine N-oxide has been investigated by steady-light irradiation and a flash spectroscopic method.

4-Nitropyridine N-oxide may be used in the preparation of several 4-substituted pyridine-N-oxides and pyridines.

Specifications

Synonyms

4-nitro-pyridine-N-oxide | 4-Nitropyridine-N-oxide | NCGC00248141-01 | ULB29Z652D | 4-Nitropyridine-1-oxide | WLN: T6NJ AO DNW | FT-0619296 | 4-nitropyridin-1-oxide | AKOS000281983 | RXKNNAKAVAHBNK-UHFFFAOYSA-N | 4-(Hydroxy(oxido)amino)-1lambda~5~-pyridin

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488181970
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181970
• Canonical Smiles: C1=C[N+](=CC=C1[N+](=O)[O-])[O-]
• IUPAC Name: 4-nitro-1-oxidopyridin-1-ium
• InChIKey: RXKNNAKAVAHBNK-UHFFFAOYSA-N
• INCHI: 1S/C5H4N2O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4H
• Isomeric SMILES: C1=C[N+](=CC=C1[N+](=O)[O-])[O-]
• WGK Germany: 3
• RTECS: UT6380000
• UN Number: 2811
• Packing Group: I
• Molecular Weight: 140.1
• Reaxy-Rn: 124331
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=124331&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic 1,3-dipolar compounds
    • Class Allyl-type 1,3-dipolar organic compounds
      • Subclass Organic nitro compounds
        • Level5 C-nitro compounds
          • Level6 Nitroaromatic compounds

• Kingdom: Organic compounds
• Superclass: Organic 1,3-dipolar compounds
• Class: Allyl-type 1,3-dipolar organic compounds
• Subclass: Organic nitro compounds
• Intermediate Tree Nodes: C-nitro compounds
• Direct Parent: Nitroaromatic compounds
• Alternative Parents: Pyridinium derivatives Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitroaromatic compound - Pyridinium - Pyridine - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitroaromatic compounds. These are c-nitro compounds where the nitro group is C-substituted with an aromatic group.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Moisture sensitive.
• Melt Point(°C): 161°C
• Molecular Weight: 140.100 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 140.022 Da
• Monoisotopic Mass: 140.022 Da
• Topological Polar Surface Area: 71.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 125.000
• 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