5-benzylhexahydro-1H-furo[3,4-c]pyrrole - ≥97% , CAS No.60889-30-7

CAS: 60889-30-7 Cat. No.: H304125 Molecular Weight: 203.29

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

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: C1C2COCC2CN1CC3=CC=CC=C3
• IUPAC Name: 5-benzyl-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole
• InChIKey: CVRHDLHYOBFXGB-UHFFFAOYSA-N
• INCHI: 1S/C13H17NO/c1-2-4-11(5-3-1)6-14-7-12-9-15-10-13(12)8-14/h1-5,12-13H,6-10H2
• Isomeric SMILES: C1C2COCC2CN1CC3=CC=CC=C3
• Molecular Weight: 203.29
• Reaxy-Rn: 879864
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=879864&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Furopyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Furopyrroles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Furopyrroles
• Alternative Parents: Phenylmethylamines Benzylamines Aralkylamines N-alkylpyrrolidines Oxolanes Trialkylamines Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzylamine - Furopyrrole - Phenylmethylamine - Aralkylamine - Monocyclic benzene moiety - N-alkylpyrrolidine - Benzenoid - Oxolane - Pyrrolidine - Tertiary aliphatic amine - Tertiary amine - Ether - Dialkyl ether - Oxacycle - Azacycle - Hydrocarbon derivative - Amine - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as furopyrroles. These are organic polycyclic compounds containing a furan ring fused to a pyrrole ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom.
• 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: 203.280 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 203.131 Da
• Monoisotopic Mass: 203.131 Da
• Topological Polar Surface Area: 12.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 201.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1