CP 102 , CAS No.126055-13-8

CAS: 126055-13-8 Cat. No.: C1049788 Formule: C₉H₁₃NO₃ Poids moléculaire: 183.200 Numéro CE: 841-231-4

Storage

Room temperature

Specifications

Conditions de stockage de stockage

Room temperature

Noms et identifiants

• Sourires canoniques: CCC1=C(C(=O)C=CN1CCO)O
• IUPAC Name: 2-ethyl-3-hydroxy-1-(2-hydroxyethyl)pyridin-4-one
• InChIKey: QEUNHAYEJPIRIA-UHFFFAOYSA-N
• INCHI: 1S/C9H13NO3/c1-2-7-9(13)8(12)3-4-10(7)5-6-11/h3-4,11,13H,2,5-6H2,1H3
• Poids moléculaire: 183.200

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Pyridines and derivatives
• Subclass: Hydroxypyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxypyridines
• Alternative Parents: Dihydropyridines Vinylogous amides Heteroaromatic compounds Cyclic ketones Azacyclic compounds Alkanolamines Primary alcohols Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dihydropyridine - Hydroxypyridine - Hydropyridine - Heteroaromatic compound - Vinylogous amide - Cyclic ketone - Azacycle - Alkanolamine - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Organonitrogen compound - Alcohol - Organic nitrogen compound - Organopnictogen 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

Propriétés chimiques et physiques

• Poids moléculaire: 183.200 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 183.09 Da
• Monoisotopic Mass: 183.09 Da
• Topological Polar Surface Area: 60.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 268.000
• 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