(S)-7,7-Difluorooctahydropyrrolo[1,2-a]pyrazine - ≥97% , CAS No.1222710-79-3

CAS: 1222710-79-3 Cat. No.: S1348886 Molecular Weight: 162.18 PubChem CID: 24903583

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CN2CC(CC2CN1)(F)F
• IUPAC Name: (8aS)-7,7-difluoro-2,3,4,6,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
• InChIKey: WRZOXGCZOWTRIE-LURJTMIESA-N
• INCHI: 1S/C7H12F2N2/c8-7(9)3-6-4-10-1-2-11(6)5-7/h6,10H,1-5H2/t6-/m0/s1
• Isomeric SMILES: C1CN2CC(C[C@H]2CN1)(F)F
• PubChem CID: 24903583
• Molecular Weight: 162.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-alkylpiperazines
• Alternative Parents: N-alkylpyrrolidines Trialkylamines Dialkylamines Azacyclic compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: N-alkylpiperazine - N-alkylpyrrolidine - Pyrrolidine - Tertiary aliphatic amine - Tertiary amine - Secondary amine - Secondary aliphatic amine - Azacycle - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Alkyl halide - Alkyl fluoride - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-alkylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an alkyl 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

Chemical and Physical Properties

• Molecular Weight: 162.180 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 162.097 Da
• Monoisotopic Mass: 162.097 Da
• Topological Polar Surface Area: 15.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 161.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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