3-(4-amino-phenyl)-pyrrolidine-2,5-dione - ≥95% , CAS No.32856-49-8

CAS: 32856-49-8 Cat. No.: A478963 Molecular Weight: 190.202 EC Number: 676-171-6

GRADE & PURITY ≥95%

Synonyms

AKOS006343465 | WSP-3 | 3-(4-Aminophenyl)-2,5-pyrrolidinedione | FT-0691904 | PD180900 | MFCD00874533 | WSP 3 | BDBM50025154 | DTXSID30954507 | SCHEMBL3274268 | 3-(4-Aminophenyl)-5-hydroxy-3,4-dihydro-2H-pyrrol-2-one | 3-(4-amino-phenyl)-pyrrolidine-2,5-d

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

AKOS006343465 | WSP-3 | 3-(4-Aminophenyl)-2, 5-pyrrolidinedione | FT-0691904 | PD180900 | MFCD00874533 | WSP 3 | BDBM50025154 | DTXSID30954507 | SCHEMBL3274268 | 3-(4-Aminophenyl)-5-hydroxy-3, 4-dihydro-2H-pyrrol-2-one | 3-(4-amino-phenyl)-pyrrolidine-2, 5-d

Specifications & Purity

≥95%

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

≥95%

Names and Identifiers

• Pubchem Sid: 504757515
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757515
• Canonical Smiles: C1C(C(=O)NC1=O)C2=CC=C(C=C2)N
• IUPAC Name: 3-(4-aminophenyl)pyrrolidine-2,5-dione
• InChIKey: AFLGSUFOCCZEEZ-UHFFFAOYSA-N
• INCHI: 1S/C10H10N2O2/c11-7-3-1-6(2-4-7)8-5-9(13)12-10(8)14/h1-4,8H,5,11H2,(H,12,13,14)
• Isomeric SMILES: C1C(C(=O)NC1=O)C2=CC=C(C=C2)N
• Molecular Weight: 190.202
• Reaxy-Rn: 394328
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=394328&ln=

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: Aniline and substituted anilines Pyrrolidine-2-ones Pyrroles N-unsubstituted carboxylic acid imides Dicarboximides Lactams Amino acids and derivatives Azacyclic compounds Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-phenylpyrrolidine - Aniline or substituted anilines - Monocyclic benzene moiety - Benzenoid - 2-pyrrolidone - Pyrrolidone - Carboxylic acid imide - Dicarboximide - Pyrrole - Carboxylic acid imide, n-unsubstituted - Amino acid or derivatives - Lactam - Carboxylic acid derivative - Azacycle - Organonitrogen compound - Primary amine - Amine - Organopnictogen compound - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organic oxide - Organooxygen compound - Organic nitrogen compound - 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)

CYP11A1 Tclin Cytochrome P450 11A1 (1 Activities)

Discover Target: CYP11A1

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 190.200 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 190.074 Da
• Monoisotopic Mass: 190.074 Da
• Topological Polar Surface Area: 72.200 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 257.000
• 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