1-Phenyl-2-pyrrolidone - ≥99%(GC) , CAS No.4641-57-0

CAS: 4641-57-0 Cat. No.: P160366 Molecular Weight: 161.2 EC Number: 225-069-6 PubChem CID: 78375

GRADE & PURITY ≥99%(GC)

Synonyms

UNII-V8JL6C4DFL | 3-phenoxybenzenamine | P0319 | 1-Methyl-4-piperidyl benzilate | AKOS001027146 | N-Phenyl pyrrolidone | IDI1_016347 | W-106093 | HY-W103463 | N-Phenyl-2-pyrrolidinone | NSC25325 | NSC-25325 | gamma-Phthalimidobutyraldehyde | 1-Phenyl-2-py

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

A novel derivative of 1-phenyl-2-pyrrolidinone, blebbistatin, inhibits non-muscle myocin II activity with high specificity

Specifications

Synonyms

UNII-V8JL6C4DFL | 3-phenoxybenzenamine | P0319 | 1-Methyl-4-piperidyl benzilate | AKOS001027146 | N-Phenyl pyrrolidone | IDI1_016347 | W-106093 | HY-W103463 | N-Phenyl-2-pyrrolidinone | NSC25325 | NSC-25325 | gamma-Phthalimidobutyraldehyde | 1-Phenyl-2-py

Specifications & Purity

≥99%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Action Type

INHIBITOR

Purity

≥99%(GC)

Names and Identifiers

• Pubchem Sid: 488185570
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185570
• Canonical Smiles: C1CC(=O)N(C1)C2=CC=CC=C2
• IUPAC Name: 1-phenylpyrrolidin-2-one
• InChIKey: JMVIVASFFKKFQK-UHFFFAOYSA-N
• INCHI: 1S/C10H11NO/c12-10-7-4-8-11(10)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
• Isomeric SMILES: C1CC(=O)N(C1)C2=CC=CC=C2
• WGK Germany: 3
• PubChem CID: 78375
• Molecular Weight: 161.2
• Reaxy-Rn: 130685

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 Tertiary carboxylic acid amides Pyrroles Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrrolidine - Monocyclic benzene moiety - Pyrrolidone - 2-pyrrolidone - Benzenoid - Pyrrole - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Carboxylic acid derivative - Azacycle - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - 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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Air Sensitive
• Boil Point(°C): 123℃/0.2mm
• Melt Point(°C): 67-69°C
• Molecular Weight: 161.200 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 161.084 Da
• Monoisotopic Mass: 161.084 Da
• Topological Polar Surface Area: 20.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 173.000
• 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

References

1. Honglong Zhang, Zhenyu Shi, Jun Ma, Fuyi Cui, Jing Zhang, Timothy J. Strathmann.  (2022)  Abatement of Organic Contaminants by Mn(VII)/TEMPOs: Effects of TEMPOs Structure, Organic Contaminant Speciation, and Active Oxidizing Species.  ENVIRONMENTAL SCIENCE & TECHNOLOGY,      [PMID:35748905] [10.1021/acs.est.2c02098]