4-Hydroxy-1H-pyrrol-2(5H)-one - ≥97% , CAS No.503-83-3

CAS: 503-83-3 Cat. No.: H690771 Número EC: 864-709-4 PubChem CID: 54687243

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1C(=CC(=O)N1)O
• IUPAC Name: 3-hydroxy-1,2-dihydropyrrol-5-one
• InChIKey: RUXHWBMJNBBYNL-UHFFFAOYSA-N
• INCHI: 1S/C4H5NO2/c6-3-1-4(7)5-2-3/h1,6H,2H2,(H,5,7)
• Isómeros SMILES: C1C(=CC(=O)N1)O
• CAS alternativo: 503-83-3
• PubChem CID: 54687243
• Términos de entrada MeSH: tetramic acid

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrrolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrrolines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolines
• Alternative Parents: Vinylogous acids Secondary carboxylic acid amides Lactams Enols Azacyclic compounds Alkanolamines Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Pyrroline - Vinylogous acid - Carboxamide group - Lactam - Secondary carboxylic acid amide - Alkanolamine - Carboxylic acid derivative - Enol - Azacycle - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrrolines. These are compounds containing a pyrroline ring, which is a five-member unsaturated aliphatic ring with one nitrogen atom and four carbon atoms.
• 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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 99.090 g/mol
• XLogP3: -1.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 99.032 Da
• Monoisotopic Mass: 99.032 Da
• Topological Polar Surface Area: 49.300 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 128.000
• 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