(5-Amino-2-chlorophenyl)(pyrrolidin-1-yl)methanone - ≥98% , CAS No.926264-80-4

CAS: 926264-80-4 Cat. No.: A1281757 Molecular Weight: 224.68

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CCN(C1)C(=O)C2=C(C=CC(=C2)N)Cl
• IUPAC Name: (5-amino-2-chlorophenyl)-pyrrolidin-1-ylmethanone
• InChIKey: SIWKSBBKJLKFPF-UHFFFAOYSA-N
• INCHI: 1S/C11H13ClN2O/c12-10-4-3-8(13)7-9(10)11(15)14-5-1-2-6-14/h3-4,7H,1-2,5-6,13H2
• Molecular Weight: 224.68

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 2-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 2-halobenzoic acids and derivatives
• Alternative Parents: Benzamides N-acylpyrrolidines Benzoyl derivatives Chlorobenzenes N-acyl amines Vinylogous halides Tertiary carboxylic acid amides Amino acids and derivatives Vinyl chlorides Chloroalkenes Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organochlorides Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-halobenzoic acid or derivatives - Benzamide - N-acylpyrrolidine - Benzoyl - Halobenzene - Chlorobenzene - N-acyl-amine - Vinylogous halide - Tertiary carboxylic acid amide - Pyrrolidine - Carboxamide group - Amino acid or derivatives - Azacycle - Chloroalkene - Haloalkene - Organoheterocyclic compound - Vinyl halide - Vinyl chloride - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Primary aliphatic amine - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 2-position of the benzene ring.
• 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: 224.680 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 224.072 Da
• Monoisotopic Mass: 224.072 Da
• Topological Polar Surface Area: 46.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 241.000
• 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