3-Benzyl-3-azabicyclo[3.1.0]hexane-2,4-dione - ≥97% , CAS No.73799-63-0

CAS: 73799-63-0 Cat. No.: B405391 Molecular Weight: 201.23 EC Number: 661-090-0

GRADE & PURITY ≥97%

Synonyms

3-benzyl-3-aza-bicyclo[3.1.0]hexane-2,4-dione | 3-benzyl-3-azabicyclo[3.1.0]hexane-2,4-dione | JEISWFNRNZRSHM-UHFFFAOYSA-N | AKOS005073491 | SCHEMBL1023519 | DTXSID50377512 | J-511756 | YCA79963 | MS-5003 | 3-(Benzyl)-3-azabicyclo(3.1.0)hexan-2,4-dione |

Storage

Room temperature

Specifications

Synonyms

3-benzyl-3-aza-bicyclo[3.1.0]hexane-2, 4-dione | 3-benzyl-3-azabicyclo[3.1.0]hexane-2, 4-dione | JEISWFNRNZRSHM-UHFFFAOYSA-N | AKOS005073491 | SCHEMBL1023519 | DTXSID50377512 | J-511756 | YCA79963 | MS-5003 | 3-(Benzyl)-3-azabicyclo(3.1.0)hexan-2, 4-dione |

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488193399
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488193399
• Canonical Smiles: C1C2C1C(=O)N(C2=O)CC3=CC=CC=C3
• IUPAC Name: 3-benzyl-3-azabicyclo[3.1.0]hexane-2,4-dione
• InChIKey: JEISWFNRNZRSHM-UHFFFAOYSA-N
• INCHI: 1S/C12H11NO2/c14-11-9-6-10(9)12(15)13(11)7-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2
• Isomeric SMILES: C1C2C1C(=O)N(C2=O)CC3=CC=CC=C3
• Molecular Weight: 201.23
• Reaxy-Rn: 9997807
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9997807&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Benzylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Benzylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-benzylpiperidines
• Alternative Parents: Piperidinediones Delta lactams Pyrrolidine-2-ones N-substituted carboxylic acid imides N-alkylpyrrolidines Benzene and substituted derivatives Dicarboximides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-benzylpiperidine - Piperidinedione - Delta-lactam - Piperidinone - Monocyclic benzene moiety - Carboxylic acid imide, n-substituted - Pyrrolidone - 2-pyrrolidone - N-alkylpyrrolidine - Benzenoid - Pyrrolidine - Dicarboximide - Carboxylic acid imide - Lactam - Carboxylic acid derivative - Azacycle - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 94 °C
• Molecular Weight: 201.220 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 201.079 Da
• Monoisotopic Mass: 201.079 Da
• Topological Polar Surface Area: 37.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 287.000
• 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