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

CAS: 5154-01-8 Cat. No.: H664842 Peso molecular: 111.1 Número EC: 965-357-5 PubChem CID: 99456

GRADE & PURITY ≥98%

Synonyms

2,5-Dihydroxypyridine

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Sinónimos

2, 5-Dihydroxypyridine

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Argon charged, Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: 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)
• Isómeros SMILES: C1=CC(=O)NC=C1O
• PubChem CID: 99456
• Peso molecular: 111.1

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 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

Referencias

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]