Octahydropyrrolo[3,4-c]pyrrole - ≥95% , CAS No.5840-00-6

CAS: 5840-00-6 Cat. No.: O194066 Molecular Weight: 112.17 EC Number: 847-793-7

GRADE & PURITY ≥95%

Synonyms

SCHEMBL1540946 | FT-0657271 | MFCD10000639 | PYRROLO[3,4-C]PYRROLE, OCTAHYDRO- | SCHEMBL231562 | cis-3,7-Diazabicyclo[3.3.0]octane | EN300-2971193 | (3AS,6AS)-OCTAHYDROPYRROLO[3,4-C]PYRROLE | cis-Octahydro-pyrrolo[3,4-c]pyrrole

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

SCHEMBL1540946 | FT-0657271 | MFCD10000639 | PYRROLO[3, 4-C]PYRROLE, OCTAHYDRO- | SCHEMBL231562 | cis-3, 7-Diazabicyclo[3.3.0]octane | EN300-2971193 | (3AS, 6AS)-OCTAHYDROPYRROLO[3, 4-C]PYRROLE | cis-Octahydro-pyrrolo[3, 4-c]pyrrole

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1C2CNCC2CN1
• IUPAC Name: 1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrole
• InChIKey: QFCMBRXRVQRSSF-UHFFFAOYSA-N
• INCHI: 1S/C6H12N2/c1-5-2-8-4-6(5)3-7-1/h5-8H,1-4H2
• Isomeric SMILES: C1C2CNCC2CN1
• Molecular Weight: 112.17
• Reaxy-Rn: 9254855
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9254855&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolidines
• Alternative Parents: Dialkylamines Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Pyrrolidine - 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 pyrrolidines. These are compounds containing a pyrrolidine ring, which 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

Associated Targets(Human)

CCR5 Tclin C-C chemokine receptor type 5 (1 Activities)

Discover Target: CCR5

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Light sensitive
• Molecular Weight: 112.170 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 112.1 Da
• Monoisotopic Mass: 112.1 Da
• Topological Polar Surface Area: 24.100 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 72.500
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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