4-Amino-1-(4-phenoxyphenyl)pyrrolidin-2-one - ≥98% , CAS No.1155622-59-5

CAS: 1155622-59-5 Cat. No.: A968107 Molecular Weight: 268.31 EC Number: 156-537-7 PubChem CID: 43521039

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)OC3=CC=CC=C3)N
• IUPAC Name: 4-amino-1-(4-phenoxyphenyl)pyrrolidin-2-one
• InChIKey: OIRCOVVOPYGRHM-UHFFFAOYSA-N
• INCHI: 1S/C16H16N2O2/c17-12-10-16(19)18(11-12)13-6-8-15(9-7-13)20-14-4-2-1-3-5-14/h1-9,12H,10-11,17H2
• Isomeric SMILES: C1C(CN(C1=O)C2=CC=C(C=C2)OC3=CC=CC=C3)N
• PubChem CID: 43521039
• Molecular Weight: 268.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Diphenylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Phenylpyrrolidines Diarylethers Beta amino acids and derivatives Phenoxy compounds Phenol ethers Pyrrolidine-2-ones Tertiary carboxylic acid amides Pyrroles Tertiary amines Lactams Azacyclic compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylether - Beta amino acid or derivatives - Diaryl ether - 1-phenylpyrrolidine - Phenoxy compound - Phenol ether - 2-pyrrolidone - Pyrrolidone - Tertiary carboxylic acid amide - Pyrrolidine - Pyrrole - Amino acid or derivatives - Carboxamide group - Lactam - Tertiary amine - Carboxylic acid derivative - Ether - Azacycle - Organoheterocyclic compound - Primary aliphatic amine - Organic nitrogen compound - Hydrocarbon derivative - Amine - Organic oxide - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Primary amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
• 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: 268.310 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 268.121 Da
• Monoisotopic Mass: 268.121 Da
• Topological Polar Surface Area: 55.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 333.000
• 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