GRADE & PURITY ≥98%

Synonyms

4-PHENYL-2-PYROLLIDINONE | EN300-60705 | SB46222 | SCHEMBL531338 | MFCD22573804 | AKOS001683714 | AKOS016402939 | FT-0770801 | P2727 | NCGC00024622-05 | (S)-4-Phenyl-2-pyrrolidinone | ChemDiv2_001857 | A804387 | NCGC00246500-01 | SMR000437921 | Acetic aci

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

4-PHENYL-2-PYROLLIDINONE | EN300-60705 | SB46222 | SCHEMBL531338 | MFCD22573804 | AKOS001683714 | AKOS016402939 | FT-0770801 | P2727 | NCGC00024622-05 | (S)-4-Phenyl-2-pyrrolidinone | ChemDiv2_001857 | A804387 | NCGC00246500-01 | SMR000437921 | Acetic aci

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1C(CNC1=O)C2=CC=CC=C2
• IUPAC Name: 4-phenylpyrrolidin-2-one
• InChIKey: HOJZEMQCQRPLQQ-UHFFFAOYSA-N
• INCHI: 1S/C10H11NO/c12-10-6-9(7-11-10)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,11,12)
• Isomeric SMILES: C1C(CNC1=O)C2=CC=CC=C2
• PubChem CID: 121397
• Molecular Weight: 161.2

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: Pyrrolidine-2-ones Benzene and substituted derivatives Pyrroles Secondary carboxylic acid amides Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-phenylpyrrolidine - Monocyclic benzene moiety - Pyrrolidone - 2-pyrrolidone - Benzenoid - Pyrrole - Carboxamide group - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - 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

Associated Targets(Human)

PDE5A Tclin Phosphodiesterase 5A (5113 Activities)

Discover Target: PDE5A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PDE4A Tclin Phosphodiesterase 4 (3344 Activities)

Discover Target: PDE4A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Sensitivity: Moisture Sensitive,Heat Sensitive
• Boil Point(°C): 178 °C/5 mmHg
• Melt Point(°C): 96 °C
• Molecular Weight: 161.200 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 161.084 Da
• Monoisotopic Mass: 161.084 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 173.000
• 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