Pyridine N-oxide - ≥98% , CAS No.694-59-7

CAS: 694-59-7 Cat. No.: P165276 Molecular Weight: 95.1 Beilstein Registry Number: 105257 EC Number: 211-774-6

GRADE & PURITY ≥98%

Synonyms

BP-30184 | ILVXOBCQQYKLDS-UHFFFAOYSA-N | Pyridine oxide | STR00435 | SY112170 | F20317 | NSC 18250 | PYRIDINE 1-OXIDE [MI] | pyridineoxide | pyridine-oxide | UNII-91F12JJJ4H | pyridin-1-ium-1-olate | F0001-1803 | EN300-1696783 | MFCD00006194 | Pyridine-1-

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

BP-30184 | ILVXOBCQQYKLDS-UHFFFAOYSA-N | Pyridine oxide | STR00435 | SY112170 | F20317 | NSC 18250 | PYRIDINE 1-OXIDE [MI] | pyridineoxide | pyridine-oxide | UNII-91F12JJJ4H | pyridin-1-ium-1-olate | F0001-1803 | EN300-1696783 | MFCD00006194 | Pyridine-1-

Specifications & Purity

≥98%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=[N+](C=C1)[O-]
• IUPAC Name: 1-oxidopyridin-1-ium
• InChIKey: ILVXOBCQQYKLDS-UHFFFAOYSA-N
• INCHI: 1S/C5H5NO/c7-6-4-2-1-3-5-6/h1-5H
• Isomeric SMILES: C1=CC=[N+](C=C1)[O-]
• WGK Germany: 3
• RTECS: UT6410000
• Molecular Weight: 95.1
• Beilstein: 105257
• Reaxy-Rn: 105257
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=105257&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyridinium derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridinium derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinium derivatives
• Alternative Parents: Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridinium - Heteroaromatic compound - Azacycle - 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 pyridinium derivatives. These are compounds containing a pyridinium ring, which is the cationic form of pyridine.
• External Descriptors: pyridine N-oxides

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

• Solubility: Soluble in water.
• Sensitivity: Hygroscopic
• Flash Point(°F): 289.4 °F
• Flash Point(°C): 143 °C
• Boil Point(°C): 270°C
• Melt Point(°C): 62°C
• Molecular Weight: 95.100 g/mol
• XLogP3: -1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 95.0371 Da
• Monoisotopic Mass: 95.0371 Da
• Topological Polar Surface Area: 25.500 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 50.000
• 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

References

1. Bowen Zheng, Haoran Zhang, Qianhe Liu, Tianyu Zhang, Zibo Yu, Jie Li, Hong Sun.  (2023)  Investigating the Role of an Anionic Surfactant in Optimizing Lithium–Air Batteries Based on Dissipative Particle Dynamics and Electrochemical Experiments.  Journal of Physical Chemistry C,      [PMID:] [10.1021/acs.jpcc.3c03932]