1-(2,5-Dichlorophenyl)-2-oxopyrrolidine-3-carboxylic acid - ≥95% , CAS No.1017417-38-7

CAS: 1017417-38-7 Cat. No.: D1253898 Peso molecular: 274.1 Número EC: 119-011-8

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1CN(C(=O)C1C(=O)O)C2=C(C=CC(=C2)Cl)Cl
• IUPAC Name: 1-(2,5-dichlorophenyl)-2-oxopyrrolidine-3-carboxylic acid
• InChIKey: AGIGPQDMAKFWBZ-UHFFFAOYSA-N
• INCHI: 1S/C11H9Cl2NO3/c12-6-1-2-8(13)9(5-6)14-4-3-7(10(14)15)11(16)17/h1-2,5,7H,3-4H2,(H,16,17)
• Peso molecular: 274.1

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrrolidines
      • Subclass Phenylpyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrrolidines
• Subclass: Phenylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolidines
• Alternative Parents: Pyrrolidine carboxylic acids Oxoprolines Dichlorobenzenes 1,3-dicarbonyl compounds Pyrrolidine-2-ones Aryl chlorides Tertiary carboxylic acid amides Pyrroles Lactams Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Hydrocarbon derivatives Organonitrogen compounds Organic oxides Organochlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrrolidine - 1,4-dichlorobenzene - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine carboxylic acid - Oxoproline - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - 1,3-dicarbonyl compound - 2-pyrrolidone - Pyrrolidone - Tertiary carboxylic acid amide - Pyrrole - Lactam - Carboxamide group - Monocarboxylic acid or derivatives - Azacycle - Carboxylic acid - Carboxylic acid derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organooxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 274.100 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 272.996 Da
• Monoisotopic Mass: 272.996 Da
• Topological Polar Surface Area: 57.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 337.000
• 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