(5-Amino-2-pyrrolidin-1-yl-phenyl)-pyrrolidin-1-yl-methanone - ≥97% , CAS No.878658-52-7

CAS: 878658-52-7 Cat. No.: A985167 Peso molecular: 259.350

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1CCN(C1)C2=C(C=C(C=C2)N)C(=O)N3CCCC3
• IUPAC Name: (5-amino-2-pyrrolidin-1-ylphenyl)-pyrrolidin-1-ylmethanone
• InChIKey: XHJQQXUYBFPESV-UHFFFAOYSA-N
• INCHI: 1S/C15H21N3O/c16-12-5-6-14(17-7-1-2-8-17)13(11-12)15(19)18-9-3-4-10-18/h5-6,11H,1-4,7-10,16H2
• Peso molecular: 259.350

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: Anthranilamides 2-aminobenzamides N-acylpyrrolidines Dialkylarylamines Benzoyl derivatives Aniline and substituted anilines Vinylogous amides Tertiary carboxylic acid amides Pyrroles Amino acids and derivatives Azacyclic compounds Primary amines Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrrolidine - Aminobenzamide - Anthranilamide - Aminobenzoic acid or derivatives - 2-aminobenzamide - Benzamide - Benzoic acid or derivatives - Benzoyl - N-acylpyrrolidine - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Benzenoid - Monocyclic benzene moiety - Vinylogous amide - Pyrrole - Tertiary carboxylic acid amide - Tertiary amine - Carboxamide group - Amino acid or derivatives - Carboxylic acid derivative - Azacycle - Organic oxygen compound - Amine - Hydrocarbon derivative - Organic oxide - Primary amine - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic 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: 259.350 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 259.168 Da
• Monoisotopic Mass: 259.168 Da
• Topological Polar Surface Area: 49.600 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 321.000
• 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