1-Phenyl-3-azabicyclo[3.1.0]hexane-2，4-dione - ≥95% , CAS No.66503-91-1

CAS: 66503-91-1 Cat. No.: P695959 Peso molecular: 187.19 PubChem CID: 150846

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Propiedades del producto

• ALogP: 0.6

Nombres e identificadores

• Sonrisas canónicas: C1C2C1(C(=O)NC2=O)C3=CC=CC=C3
• IUPAC Name: 1-phenyl-3-azabicyclo[3.1.0]hexane-2,4-dione
• InChIKey: GBKKVNBNBVUCIV-UHFFFAOYSA-N
• INCHI: 1S/C11H9NO2/c13-9-8-6-11(8,10(14)12-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13,14)
• Isómeros SMILES: C1C2C1(C(=O)NC2=O)C3=CC=CC=C3
• PubChem CID: 150846
• Peso molecular: 187.19

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Phenylpyrrolidines Piperidinediones Delta lactams Pyrrolidine-2-ones Benzene and substituted derivatives Pyrroles N-unsubstituted carboxylic acid imides Dicarboximides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpiperidine - 3-phenylpyrrolidine - Piperidinedione - Piperidinone - Delta-lactam - Benzenoid - 2-pyrrolidone - Pyrrolidone - Monocyclic benzene moiety - Pyrrolidine - Pyrrole - Carboxylic acid imide, n-unsubstituted - Dicarboximide - Carboxylic acid imide - Lactam - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl 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

Propiedades químicas y físicas

• Peso molecular: 187.190 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 187.063 Da
• Monoisotopic Mass: 187.063 Da
• Topological Polar Surface Area: 46.200 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 306.000
• 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