3-azabicyclo[3.1.0]hexane-2,4-dione - ≥97% , CAS No.5617-69-6

CAS: 5617-69-6 Cat. No.: A678292 Peso molecular: 111.1 Número EC: 835-341-1 PubChem CID: 3720053

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1C2C1C(=O)NC2=O
• IUPAC Name: 3-azabicyclo[3.1.0]hexane-2,4-dione
• InChIKey: UHQOPDGATRGDDD-UHFFFAOYSA-N
• INCHI: 1S/C5H5NO2/c7-4-2-1-3(2)5(8)6-4/h2-3H,1H2,(H,6,7,8)
• Isómeros SMILES: C1C2C1C(=O)NC2=O
• PubChem CID: 3720053
• Peso molecular: 111.1

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Piperidines
      • Subclass Piperidinones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Piperidines
• Subclass: Piperidinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidinediones
• Alternative Parents: Delta lactams Pyrrolidine-2-ones N-unsubstituted carboxylic acid imides Dicarboximides Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Piperidinedione - Delta-lactam - Pyrrolidone - 2-pyrrolidone - Pyrrolidine - Carboxylic acid imide, n-unsubstituted - Dicarboximide - Carboxylic acid imide - Lactam - Azacycle - Carboxylic acid derivative - Carbonyl group - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aliphatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as piperidinediones. These are compounds containing a piperidine ring which bears two ketones.
• 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: 111.100 g/mol
• XLogP3: -0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 111.032 Da
• Monoisotopic Mass: 111.032 Da
• Topological Polar Surface Area: 46.200 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 157.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1