1-(4-Bromophenyl)-2-oxopyrrolidine-3-carboxylic acid - ≥95% , CAS No.226881-07-8

CAS: 226881-07-8 Cat. No.: O708759 EC Number: 632-177-0 PubChem CID: 3598523

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CN(C(=O)C1C(=O)O)C2=CC=C(C=C2)Br
• IUPAC Name: 1-(4-bromophenyl)-2-oxopyrrolidine-3-carboxylic acid
• InChIKey: PHJMARYQKJGPKG-UHFFFAOYSA-N
• INCHI: 1S/C11H10BrNO3/c12-7-1-3-8(4-2-7)13-6-5-9(10(13)14)11(15)16/h1-4,9H,5-6H2,(H,15,16)
• Isomeric SMILES: C1CN(C(=O)C1C(=O)O)C2=CC=C(C=C2)Br
• Alternate CAS: 226881-07-8
• PubChem CID: 3598523

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 carboxylic acids Oxoprolines Bromobenzenes Pyrrolidine-2-ones 1,3-dicarbonyl compounds Aryl bromides Tertiary carboxylic acid amides Pyrroles Lactams Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organic oxides Organobromides Hydrocarbon derivatives Organonitrogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrrolidine - Oxoproline - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine carboxylic acid - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - 1,3-dicarbonyl compound - 2-pyrrolidone - Pyrrolidone - Tertiary carboxylic acid amide - Pyrrole - Lactam - Carboxamide group - Azacycle - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organonitrogen compound - Organic oxide - Organohalogen compound - Organobromide - 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

Chemical and Physical Properties

• Molecular Weight: 284.110 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 282.984 Da
• Monoisotopic Mass: 282.984 Da
• Topological Polar Surface Area: 57.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 300.000
• 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