2-Pyridinol N-oxide - Purifed,≥98% , CAS No.13161-30-3

CAS: 13161-30-3 Cat. No.: P1520372 Molecular Weight: 111.1 Beilstein Registry Number: 1422545 EC Number: 236-100-8

GRADE & PURITY Purifed, ≥98%

Storage

Protected from light,Room temperature,Argon charged

Shipped In

Normal

Overview

2-Pyridinol 1-oxide can form stable chelate complexes with transition metal ions.

Specifications

Specifications & Purity

Purifed, ≥98%

Storage

Protected from light, Room temperature, Argon charged

Shipped In

Normal

Grade

Purifed

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=O)N(C=C1)O
• IUPAC Name: 1-hydroxypyridin-2-one
• InChIKey: SNUSZUYTMHKCPM-UHFFFAOYSA-N
• INCHI: 1S/C5H5NO2/c7-5-3-1-2-4-6(5)8/h1-4,8H
• Isomeric SMILES: C1=CC(=O)N(C=C1)O
• WGK Germany: 3
• Alternate CAS: 822-89-9
• Molecular Weight: 111.1
• Beilstein: 1422545
• Reaxy-Rn: 109930
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=109930&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Hydropyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinones
• Alternative Parents: Dihydropyridines Heteroaromatic compounds Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridinone - Dihydropyridine - Heteroaromatic compound - Lactam - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinones. These are compounds containing a pyridine ring, which bears a ketone.
• 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

Chemical and Physical Properties

• Flash Point(°F): 212 °F
• Flash Point(°C): 100 °C
• Melt Point(°C): 147-152°C
• Molecular Weight: 111.100 g/mol
• XLogP3: -0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 111.032 Da
• Monoisotopic Mass: 111.032 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 160.000
• 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. Ran Ma, Liang-Nian He, Yue-Biao Zhou.  (2015)  An efficient and recyclable tetraoxo-coordinated zinc catalyst for the cycloaddition of epoxides with carbon dioxide at atmospheric pressure.  GREEN CHEMISTRY,  18  (1): (226-231).  [PMID:] [10.1039/C5GC01826A]

2. Ying Chen, Lei Tian, Wen Liu, Yi Mei, Qiu-Ju Xing, Yi Mu, Ling-Ling Zheng, Qian Fu, Jian-Ping Zou, Daishe Wu.  (2024)  Controllable Pyridine N-Oxidation–Nucleophilic Dechlorination Process for Enhanced Dechlorination of Chloropyridines: The Cooperation of HCO4– and HO2–.  ENVIRONMENTAL SCIENCE & TECHNOLOGY,      [PMID:38330552] [10.1021/acs.est.3c09878]