N-(2-Hydroxyethyl)-maleinsaeureamid - ≥95% , CAS No.15519-86-5

CAS: 15519-86-5 Cat. No.: N770381 PubChem CID: 5356394

GRADE & PURITY ≥95%

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature, Desiccated

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C(CO)NC(=O)C=CC(=O)O
• IUPAC Name: (Z)-4-(2-hydroxyethylamino)-4-oxobut-2-enoic acid
• InChIKey: YWZDWRATWVGEFU-UPHRSURJSA-N
• INCHI: 1S/C6H9NO4/c8-4-3-7-5(9)1-2-6(10)11/h1-2,8H,3-4H2,(H,7,9)(H,10,11)/b2-1-
• Isomeric SMILES: C(CO)NC(=O)/C=C\C(=O)O
• Alternate CAS: 15519-86-5
• PubChem CID: 5356394
• NSC Number: 55952

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Alkanolamines
          • Level6 1,2-aminoalcohols
            • Level7 N-acylethanolamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Alkanolamines - 1,2-aminoalcohols
• Direct Parent: N-acylethanolamines
• Alternative Parents: Hydroxy fatty acids Unsaturated fatty acids Straight chain fatty acids N-acyl amines Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: N-acylethanolamine - Hydroxy fatty acid - N-acyl-amine - Fatty acyl - Fatty acid - Unsaturated fatty acid - Straight chain fatty acid - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Carbonyl group - Organic oxide - Alcohol - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acylethanolamines. These are compounds containing an N-acyethanolamine moiety, which is characterized by an acyl group is linked to the nitrogen atom of ethanolamine.
• 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: 159.140 g/mol
• XLogP3: -1.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 159.053 Da
• Monoisotopic Mass: 159.053 Da
• Topological Polar Surface Area: 86.600 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 175.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1