N-[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]-N'-phenylethanediamide - ≥97% , CAS No.61206-72-2

CAS: 61206-72-2 Cat. No.: N1043735 PubChem CID: 2228308

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)NC(=O)C(=O)NC(CO)(CO)CO
• IUPAC Name: N'-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-N-phenyloxamide
• InChIKey: PIKDFMNTFHZUOO-UHFFFAOYSA-N
• INCHI: 1S/C12H16N2O5/c15-6-12(7-16,8-17)14-11(19)10(18)13-9-4-2-1-3-5-9/h1-5,15-17H,6-8H2,(H,13,18)(H,14,19)
• Isómeros SMILES: C1=CC=C(C=C1)NC(=O)C(=O)NC(CO)(CO)CO
• CAS alternativo: 61206-72-2
• PubChem CID: 2228308

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 Alpha amino acid amides

• 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
• Direct Parent: Alpha amino acid amides
• Alternative Parents: Anilides N-arylamides Secondary carboxylic acid amides Primary alcohols Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid amide - Anilide - N-arylamide - Monocyclic benzene moiety - Benzenoid - Carboxamide group - Secondary carboxylic acid amide - Alcohol - Hydrocarbon derivative - Organic oxide - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
• 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: 268.270 g/mol
• XLogP3: -1.400
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 268.106 Da
• Monoisotopic Mass: 268.106 Da
• Topological Polar Surface Area: 119.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 303.000
• 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