Diethatyl , CAS No.38725-95-0

CAS: 38725-95-0 Cat. No.: D1285867 PubChem CID: 91627

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CCC1=C(C(=CC=C1)CC)N(CC(=O)O)C(=O)CCl
• IUPAC Name: 2-(N-(2-chloroacetyl)-2,6-diethylanilino)acetic acid
• InChIKey: ISERORSDFSDMDV-UHFFFAOYSA-N
• INCHI: 1S/C14H18ClNO3/c1-3-10-6-5-7-11(4-2)14(10)16(9-13(18)19)12(17)8-15/h5-7H,3-4,8-9H2,1-2H3,(H,18,19)
• Isómeros SMILES: CCC1=C(C(=CC=C1)CC)N(CC(=O)O)C(=O)CCl
• CAS alternativo: 38725-95-0
• PubChem CID: 91627

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
            • Level7 N-acyl-alpha amino acids and derivatives
              • Level8 N-acyl-alpha amino acids

• 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 - Alpha amino acids and derivatives - N-acyl-alpha amino acids and derivatives
• Direct Parent: N-acyl-alpha amino acids
• Alternative Parents: Anilides Tertiary carboxylic acid amides Chloroacetamides Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-acyl-alpha-amino acid - Anilide - Monocyclic benzene moiety - Benzenoid - Chloroacetamide - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid - Monocarboxylic acid or derivatives - Alkyl chloride - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Alkyl halide - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids. These are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.
• 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: 283.750 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 283.098 Da
• Monoisotopic Mass: 283.098 Da
• Topological Polar Surface Area: 57.600 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 310.000
• 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