2H-Pyrido[1,2-a]pyrazine, octahydro-, (9aR)- - ≥97% , CAS No.179605-64-2

CAS: 179605-64-2 Cat. No.: H175121 Molecular Weight: 140.23

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CCN2CCNCC2C1
• IUPAC Name: (9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine
• InChIKey: ONHPOXROAPYCGT-MRVPVSSYSA-N
• INCHI: 1S/C8H16N2/c1-2-5-10-6-4-9-7-8(10)3-1/h8-9H,1-7H2/t8-/m1/s1
• Isomeric SMILES: C1CCN2CCNC[C@H]2C1
• Molecular Weight: 140.23
• Reaxy-Rn: 104935
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=104935&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperazinopiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperazinopiperidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperazinopiperidines
• Alternative Parents: N-alkylpiperazines Piperidines Trialkylamines Dialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Piperazino-1,2-a-piperidine - N-alkylpiperazine - 1,4-diazinane - Piperazine - Piperidine - Tertiary aliphatic amine - Tertiary amine - Secondary aliphatic amine - Azacycle - Secondary amine - Organopnictogen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as piperazinopiperidines. These are organic aromatic compounds containing a piperazine ring fused to a piperidine.
• 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: 140.230 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 140.131 Da
• Monoisotopic Mass: 140.131 Da
• Topological Polar Surface Area: 15.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 114.000
• 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