Cis-2-methylhexahydropyrrolo[3,4-c]pyrrole - ≥97% , CAS No.172739-03-6

CAS: 172739-03-6 Cat. No.: C182072 Molecular Weight: 126.2 EC Number: 819-999-7

GRADE & PURITY ≥97%

Synonyms

AS-31809 | Pyrrolo[3,4-c]pyrrole, octahydro-2-methyl-, cis- | (3aR,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole | cis-octahydro-2-methyl-Pyrrolo[3,4-c]pyrrole | (cis)-octahydro-2-methylpyrrolo[3,4-c]pyrrole | SCHEMBL1394033 | A881848 | r

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AS-31809 | Pyrrolo[3, 4-c]pyrrole, octahydro-2-methyl-, cis- | (3aR, 6aS)-5-methyl-2, 3, 3a, 4, 6, 6a-hexahydro-1H-pyrrolo[3, 4-c]pyrrole | cis-octahydro-2-methyl-Pyrrolo[3, 4-c]pyrrole | (cis)-octahydro-2-methylpyrrolo[3, 4-c]pyrrole | SCHEMBL1394033 | A881848 | r

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CN1CC2CNCC2C1
• IUPAC Name: (3aR,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
• InChIKey: YQURLNGUWNDBIR-KNVOCYPGSA-N
• INCHI: 1S/C7H14N2/c1-9-4-6-2-8-3-7(6)5-9/h6-8H,2-5H2,1H3/t6-,7+
• Isomeric SMILES: CN1C[C@H]2CNC[C@H]2C1
• Molecular Weight: 126.2
• Reaxy-Rn: 4654235
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4654235&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines
      • Subclass N-alkylpyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: N-alkylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-alkylpyrrolidines
• Alternative Parents: Trialkylamines Dialkylamines Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: N-alkylpyrrolidine - Tertiary aliphatic amine - Tertiary amine - Azacycle - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-alkylpyrrolidines. These are compounds containing a pyrrolidine moiety that is substituted at the N1-position with an alkyl group. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and 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: 126.200 g/mol
• XLogP3: -0.100
• 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: 101.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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