2-(1,3-Dioxaindan-5-yl)pyrrolidine - ≥95% , CAS No.95849-38-0

CAS: 95849-38-0 Cat. No.: D1069881 Peso molecular: 191.23 Número EC: 891-913-0 PubChem CID: 3967692

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1CC(NC1)C2=CC3=C(C=C2)OCO3
• IUPAC Name: 2-(1,3-benzodioxol-5-yl)pyrrolidine
• InChIKey: RFDZPAOUCULWED-UHFFFAOYSA-N
• INCHI: 1S/C11H13NO2/c1-2-9(12-5-1)8-3-4-10-11(6-8)14-7-13-10/h3-4,6,9,12H,1-2,5,7H2
• Isómeros SMILES: C1CC(NC1)C2=CC3=C(C=C2)OCO3
• PubChem CID: 3967692
• Peso molecular: 191.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrrolidines
      • Subclass Phenylpyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrrolidines
• Subclass: Phenylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolidines
• Alternative Parents: Benzodioxoles Aralkylamines Benzenoids Pyrroles Oxacyclic compounds Dialkylamines Azacyclic compounds Acetals Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-phenylpyrrolidine - Benzodioxole - Aralkylamine - Benzenoid - Pyrrole - Acetal - Secondary aliphatic amine - Secondary amine - Oxacycle - Azacycle - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. 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

Propiedades químicas y físicas

• Peso molecular: 191.230 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 191.095 Da
• Monoisotopic Mass: 191.095 Da
• Topological Polar Surface Area: 30.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 209.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1