2-((2,3-Dichlorophenyl)formamido)propanoic acid - ≥95% , CAS No.1396978-97-4

CAS: 1396978-97-4 Cat. No.: D992516 Molecular Weight: 262.089 EC Number: 109-146-0

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C(=O)O)NC(=O)C1=C(C(=CC=C1)Cl)Cl
• IUPAC Name: 2-[(2,3-dichlorobenzoyl)amino]propanoic acid
• InChIKey: DSSCFIPJBPCSNQ-UHFFFAOYSA-N
• INCHI: 1S/C10H9Cl2NO3/c1-5(10(15)16)13-9(14)6-3-2-4-7(11)8(6)12/h2-5H,1H3,(H,13,14)(H,15,16)
• Molecular Weight: 262.089

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzamides
          • Level6 Hippuric acids and derivatives
            • Level7 Hippuric acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzamides - Hippuric acids and derivatives
• Direct Parent: Hippuric acids
• Alternative Parents: N-acyl-alpha amino acids Alanine and derivatives 2-halobenzoic acids and derivatives 3-halobenzoic acids and derivatives Dichlorobenzenes Benzoyl derivatives Aryl chlorides Vinylogous halides Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hippuric acid - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Alanine or derivatives - Alpha-amino acid or derivatives - 2-halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoyl - 1,2-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl halide - Aryl chloride - Vinylogous halide - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Organohalogen compound - Carbonyl group - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hippuric acids. These are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine.
• 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: 262.089 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 260.996 Da
• Monoisotopic Mass: 260.996 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 285.000
• 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