2-chloro-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide - ≥95% , CAS No.1258641-14-3

CAS: 1258641-14-3 Cat. No.: C947947 Peso molecular: 252.740

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: C1CN(CC1CNC(=O)CCl)C2=CC=CC=C2
• IUPAC Name: 2-chloro-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
• InChIKey: WLULHBFMUJZNIV-UHFFFAOYSA-N
• INCHI: 1S/C13H17ClN2O/c14-8-13(17)15-9-11-6-7-16(10-11)12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H,15,17)
• Peso molecular: 252.740

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: Dialkylarylamines Aniline and substituted anilines Pyrroles Chloroacetamides Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrrolidine - Dialkylarylamine - Aniline or substituted anilines - Monocyclic benzene moiety - Benzenoid - Chloroacetamide - Pyrrole - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Tertiary amine - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Carbonyl group - Hydrocarbon derivative - Amine - Organic oxygen compound - Alkyl halide - Alkyl chloride - 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: 252.740 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 252.103 Da
• Monoisotopic Mass: 252.103 Da
• Topological Polar Surface Area: 32.299 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 254.000
• 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