4-(4-Chlorophenyl)-4-oxo-2-(pyrrolidin-1-yl)butanoic acid - ≥97% , CAS No.139084-68-7

CAS: 139084-68-7 Cat. No.: C1022031 Molecular Weight: 281.730

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CCN(C1)C(CC(=O)C2=CC=C(C=C2)Cl)C(=O)O
• IUPAC Name: 4-(4-chlorophenyl)-4-oxo-2-pyrrolidin-1-ylbutanoic acid
• InChIKey: NJXSBMPAHIMXIA-UHFFFAOYSA-N
• INCHI: 1S/C14H16ClNO3/c15-11-5-3-10(4-6-11)13(17)9-12(14(18)19)16-7-1-2-8-16/h3-6,12H,1-2,7-9H2,(H,18,19)
• Molecular Weight: 281.730

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Butyrophenones Alpha amino acids Aryl alkyl ketones Gamma-keto acids and derivatives Benzoyl derivatives Chlorobenzenes N-alkylpyrrolidines Aryl chlorides Beta-amino ketones Trialkylamines Amino acids Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Hydrocarbon derivatives Organic oxides Organochlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl-phenylketone - Butyrophenone - Alpha-amino acid - Alpha-amino acid or derivatives - Benzoyl - Gamma-keto acid - Aryl alkyl ketone - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Beta-aminoketone - Benzenoid - Keto acid - N-alkylpyrrolidine - Pyrrolidine - Tertiary aliphatic amine - Tertiary amine - Amino acid - Amino acid or derivatives - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Carboxylic acid - Amine - Organohalogen compound - Organochloride - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• 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: 281.730 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 281.082 Da
• Monoisotopic Mass: 281.082 Da
• Topological Polar Surface Area: 57.600 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 334.000
• 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