3-Hydroxy-1-methylpyridin-4(1H)-one - ≥95% , CAS No.50700-61-3

CAS: 50700-61-3 Cat. No.: H708516 Molecular Weight: 125.13 PubChem CID: 3084936

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CN1C=CC(=O)C(=C1)O
• IUPAC Name: 3-hydroxy-1-methylpyridin-4-one
• InChIKey: KRBOPJCIZALTNX-UHFFFAOYSA-N
• INCHI: 1S/C6H7NO2/c1-7-3-2-5(8)6(9)4-7/h2-4,9H,1H3
• Isomeric SMILES: CN1C=CC(=O)C(=C1)O
• Alternate CAS: 50700-61-3
• PubChem CID: 3084936
• Molecular Weight: 125.13

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Hydroxypyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxypyridines
• Alternative Parents: Dihydropyridines Vinylogous amides Heteroaromatic compounds Cyclic ketones Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Hydroxypyridine - Dihydropyridine - Hydropyridine - Heteroaromatic compound - Vinylogous amide - Cyclic ketone - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroxypyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a hydroxyl 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

• Molecular Weight: 125.130 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 125.048 Da
• Monoisotopic Mass: 125.048 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 193.000
• 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