N-(4-Dimethylamino-phenyl)-oxalamic acid ethyl ester - ≥95% , CAS No.24451-13-6

CAS: 24451-13-6 Cat. No.: N1006818 Peso molecular: 236.270

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: CCOC(=O)C(=O)NC1=CC=C(C=C1)N(C)C
• IUPAC Name: ethyl 2-[4-(dimethylamino)anilino]-2-oxoacetate
• InChIKey: XRTFATLKBTZWRI-UHFFFAOYSA-N
• INCHI: 1S/C12H16N2O3/c1-4-17-12(16)11(15)13-9-5-7-10(8-6-9)14(2)3/h5-8H,4H2,1-3H3,(H,13,15)
• Peso molecular: 236.270

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: Anilides N-arylamides Dialkylarylamines Aniline and substituted anilines Secondary carboxylic acid amides Carboxylic acid esters Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Anilide - Tertiary aliphatic/aromatic amine - N-arylamide - Dialkylarylamine - Aniline or substituted anilines - Monocyclic benzene moiety - Benzenoid - Carboxamide group - Carboxylic acid ester - Tertiary amine - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• 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: 236.270 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 236.116 Da
• Monoisotopic Mass: 236.116 Da
• Topological Polar Surface Area: 58.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 271.000
• 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