4-Amino-1-(4-fluorophenyl)pyrrolidin-2-one hydrochloride - ≥98% , CAS No.1177351-65-3

CAS: 1177351-65-3 Cat. No.: A1042398 Molecular Weight: 230.660

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1C(CN(C1=O)C2=CC=C(C=C2)F)N.Cl
• IUPAC Name: 4-amino-1-(4-fluorophenyl)pyrrolidin-2-one;hydrochloride
• InChIKey: PZTWCHZHIHKGBX-UHFFFAOYSA-N
• INCHI: 1S/C10H11FN2O.ClH/c11-7-1-3-9(4-2-7)13-6-8(12)5-10(13)14;/h1-4,8H,5-6,12H2;1H
• Molecular Weight: 230.660

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Phenylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolidines
• Alternative Parents: Beta amino acids and derivatives Fluorobenzenes Pyrrolidine-2-ones Aryl fluorides Tertiary carboxylic acid amides Pyrroles Tertiary amines Lactams Azacyclic compounds Organofluorides Organic oxides Monoalkylamines Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Beta amino acid or derivatives - 1-phenylpyrrolidine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - 2-pyrrolidone - Pyrrolidone - Tertiary carboxylic acid amide - Pyrrole - Amino acid or derivatives - Carboxamide group - Lactam - Tertiary amine - Azacycle - Carboxylic acid derivative - Organofluoride - Organohalogen compound - Primary aliphatic amine - Hydrochloride - Amine - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Primary amine - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 230.660 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 230.062 Da
• Monoisotopic Mass: 230.062 Da
• Topological Polar Surface Area: 46.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 226.000
• 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: 2

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