1-Phenylpyrrolidine - ≥95% , CAS No.4096-21-3

CAS: 4096-21-3 Cat. No.: P332600 Molecular Weight: 147.22 EC Number: 223-849-0 PubChem CID: 77726

GRADE & PURITY ≥95%

Synonyms

A18753 | W-106327 | A19516 | MFCD00015897 | 1-Phenylpyrrolidine | 1-phenyl-pyrrolidine | EINECS 223-849-0 | Pyrrolidine, 1-phenyl- | D70827 | phenylpyrrolidine | SY316756 | NSC 53425 | FS-4701 | N-(phenyl)pyrrolidine | N-Phenylpyrrolidine | NSC53425 | NSC

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

A18753 | W-106327 | A19516 | MFCD00015897 | 1-Phenylpyrrolidine | 1-phenyl-pyrrolidine | EINECS 223-849-0 | Pyrrolidine, 1-phenyl- | D70827 | phenylpyrrolidine | SY316756 | NSC 53425 | FS-4701 | N-(phenyl)pyrrolidine | N-Phenylpyrrolidine | NSC53425 | NSC

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: 504755206
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755206
• Canonical Smiles: C1CCN(C1)C2=CC=CC=C2
• IUPAC Name: 1-phenylpyrrolidine
• InChIKey: VDQQJMHXZCMNMU-UHFFFAOYSA-N
• INCHI: 1S/C10H13N/c1-2-6-10(7-3-1)11-8-4-5-9-11/h1-3,6-7H,4-5,8-9H2
• Isomeric SMILES: C1CCN(C1)C2=CC=CC=C2
• PubChem CID: 77726
• Molecular Weight: 147.22

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: Dialkylarylamines Aniline and substituted anilines Pyrroles Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrrolidine - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Benzenoid - Monocyclic benzene moiety - Pyrrole - Tertiary amine - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - 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

Associated Targets(Human)

HT-29 (80576 Activities)

Explore this target

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

MCF7 (126967 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Air sensitive
• Refractive Index: 1.5820
• Boil Point(°C): 122 °C/14 mmHg
• Molecular Weight: 147.220 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 147.105 Da
• Monoisotopic Mass: 147.105 Da
• Topological Polar Surface Area: 3.200 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 110.000
• 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