5-Hydroxypyridin-2(1H)-one - ≥98% , CAS No.5154-01-8

CAS: 5154-01-8 Cat. No.: H664842 Molecular Weight: 111.1 EC Number: 965-357-5 PubChem CID: 99456

GRADE & PURITY ≥98%

Synonyms

2,5-Dihydroxypyridine

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

2, 5-Dihydroxypyridine

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=O)NC=C1O
• IUPAC Name: 5-hydroxy-1H-pyridin-2-one
• InChIKey: CHGPEDOMXOLANF-UHFFFAOYSA-N
• INCHI: 1S/C5H5NO2/c7-4-1-2-5(8)6-3-4/h1-3,7H,(H,6,8)
• Isomeric SMILES: C1=CC(=O)NC=C1O
• PubChem CID: 99456
• Molecular Weight: 111.1

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: Hydroxypyridines Dihydropyridines Heteroaromatic compounds Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Hydroxypyridine - 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: a small molecule

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

• Molecular Weight: 111.100 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 111.032 Da
• Monoisotopic Mass: 111.032 Da
• Topological Polar Surface Area: 49.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 169.000
• 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. Liu Gongquan, Zhao Yi-Lei, He Fangyuan, Zhang Peng, Ouyang Xingyu, Tang Hongzhi, Xu Ping.  (2021)  Structure-guided insights into heterocyclic ring-cleavage catalysis of the non-heme Fe (II) dioxygenase NicX.  Nature Communications,  12  (1): (1-10).  [PMID:33637718] [10.1038/s41467-021-21567-9]

2. Haixia Wang, Xiaoyu Wang, Hao Ren, Xuejun Wang, Zhenmei Lu.  (2020)  3-Hydroxypyridine Dehydrogenase HpdA Is Encoded by a Novel Four-Component Gene Cluster and Catalyzes the First Step of 3-Hydroxypyridine Catabolism in Ensifer adhaerens HP1.  APPLIED AND ENVIRONMENTAL MICROBIOLOGY,  86  (19):   [PMID:32709720] [10.1128/AEM.01313-20]