(S)-1,4-Diazabicyclo[4.3.0]nonane - ≥97% , CAS No.93643-24-4

CAS: 93643-24-4 Cat. No.: O636148 Molecular Weight: 126.20 EC Number: 679-266-0

GRADE & PURITY ≥97%

Synonyms

(8aS) -octahydropyrrolo[1,2-a]pyrazine | EN300-57837 | A847384 | (S)-1,4-Diazabicyclo[4.3.0]nonane | (8aS)-octahydropyrrolo[1,2-a]piperazine | FTTATHOUSOIFOQ-ZETCQYMHSA-N | (8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine | J-502269 | (8aS)-octahydr

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

(S)-1,4-Diazabicyclo[4.3.0]nonane is used as stationary phases for the separation of enantiomeric mixtures of products. It is also used as catalysts for the enantioselective synthesis of various organic compounds and drugs.

Specifications

Synonyms

(8aS) -octahydropyrrolo[1, 2-a]pyrazine | EN300-57837 | A847384 | (S)-1, 4-Diazabicyclo[4.3.0]nonane | (8aS)-octahydropyrrolo[1, 2-a]piperazine | FTTATHOUSOIFOQ-ZETCQYMHSA-N | (8aS)-1, 2, 3, 4, 6, 7, 8, 8a-octahydropyrrolo[1, 2-a]pyrazine | J-502269 | (8aS)-octahydr

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CC2CNCCN2C1
• IUPAC Name: (8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine
• InChIKey: FTTATHOUSOIFOQ-ZETCQYMHSA-N
• INCHI: 1S/C7H14N2/c1-2-7-6-8-3-5-9(7)4-1/h7-8H,1-6H2/t7-/m0/s1
• Isomeric SMILES: C1C[C@H]2CNCCN2C1
• Alternate CAS: 93643-24-4
• Molecular Weight: 126.20
• Reaxy-Rn: 605605
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=605605&ln=

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 Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: N-alkylpiperazine - N-alkylpyrrolidine - Pyrrolidine - Tertiary aliphatic amine - Tertiary amine - Azacycle - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - 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

• Solubility: Slightly soluble in water
• Boil Point(°C): 66.5-67.5 °C/3mmHg
• Melt Point(°C): 180 °C
• Molecular Weight: 126.200 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 126.116 Da
• Monoisotopic Mass: 126.116 Da
• Topological Polar Surface Area: 15.300 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 103.000
• 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