2,5-Dimethylpyrazolidin-3-one - ≥97% , CAS No.54945-11-8

CAS: 54945-11-8 Cat. No.: D1050655 Peso molecular: 114.15 PubChem CID: 13671082

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: CC1CC(=O)N(N1)C
• IUPAC Name: 2,5-dimethylpyrazolidin-3-one
• InChIKey: GTYIOKFAHJURRV-UHFFFAOYSA-N
• INCHI: 1S/C5H10N2O/c1-4-3-5(8)7(2)6-4/h4,6H,3H2,1-2H3
• Isómeros SMILES: CC1CC(=O)N(N1)C
• PubChem CID: 13671082
• Peso molecular: 114.15

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azolidines
      • Subclass Pyrazolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azolidines
• Subclass: Pyrazolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazolidinones
• Alternative Parents: Carboxylic acid hydrazides Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Pyrazolidinone - Carboxylic acid hydrazide - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrazolidinones. These are organic heterocyclic compounds containing a pyrazolidinone moiety.
• 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

Propiedades químicas y físicas

• Peso molecular: 114.150 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 114.079 Da
• Monoisotopic Mass: 114.079 Da
• Topological Polar Surface Area: 32.299 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 113.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1