(R)-Piperazine-2-Carbonitrile - ≥97% , CAS No.1217839-54-7

CAS: 1217839-54-7 Cat. No.: P732149 PubChem CID: 44630601

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CNC(CN1)C#N
• IUPAC Name: (2R)-piperazine-2-carbonitrile
• InChIKey: FXGJYEBAJZLAJX-YFKPBYRVSA-N
• INCHI: 1S/C5H9N3/c6-3-5-4-7-1-2-8-5/h5,7-8H,1-2,4H2/t5-/m0/s1
• Isomeric SMILES: C1CN[C@H](CN1)C#N
• Alternate CAS: 1217839-54-7
• PubChem CID: 44630601

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: Piperazines
• Alternative Parents: Alpha-aminonitriles Dialkylamines Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Piperazine - Alpha-aminonitrile - Azacycle - Secondary amine - Nitrile - Carbonitrile - Secondary aliphatic amine - Organic nitrogen compound - Cyanide - Hydrocarbon derivative - Organonitrogen compound - Amine - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as piperazines. These are compounds containing a piperazine ring, which is a saturated aliphatic six-member heterocyclic with two nitrogen atoms at positions 1 and 4, as well as four carbon atoms.
• 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: 111.150 g/mol
• XLogP3: -1.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 111.08 Da
• Monoisotopic Mass: 111.08 Da
• Topological Polar Surface Area: 47.900 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 112.000
• 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