Ethyl 2-[(3-chlorophenyl)formamido]acetate - ≥95% , CAS No.66824-95-1

CAS: 66824-95-1 Cat. No.: E1007082 Summenformel: C₁₁H₁₂ClNO₃ Molekulargewicht: 241.670

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Reinheit

≥95%

Namen und Kennungen

• Kanonisches Lächeln: CCOC(=O)CNC(=O)C1=CC(=CC=C1)Cl
• IUPAC Name: ethyl 2-[(3-chlorobenzoyl)amino]acetate
• InChIKey: ATNIQYFSDQIEJR-UHFFFAOYSA-N
• INCHI: 1S/C11H12ClNO3/c1-2-16-10(14)7-13-11(15)8-4-3-5-9(12)6-8/h3-6H,2,7H2,1H3,(H,13,15)
• Molekulargewicht: 241.670

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Ebene5 Benzamides
          • Ebene6 Hippuric acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzamides
• Direct Parent: Hippuric acids and derivatives
• Alternative Parents: N-acyl-alpha amino acids and derivatives Alpha amino acid esters 3-halobenzoic acids and derivatives Benzoyl derivatives Chlorobenzenes Aryl chlorides Secondary carboxylic acid amides Carboxylic acid esters Monocarboxylic acids and derivatives Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid ester - N-acyl-alpha amino acid or derivatives - Hippuric acid or derivatives - Alpha-amino acid or derivatives - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Benzoyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organochloride - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organohalogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as hippuric acids and derivatives. These are compounds containing a hippuric acid or a derivative, with a structure characterized the presence 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 241.670 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 241.051 Da
• Monoisotopic Mass: 241.051 Da
• Topological Polar Surface Area: 55.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 258.000
• 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