[(5-Nitro-2-furoyl)amino]acetic acid - ≥97% , CAS No.52980-52-6

CAS: 52980-52-6 Cat. No.: N1025803 Peso molecular: 214.130

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=C(OC(=C1)[N+](=O)[O-])C(=O)NCC(=O)O
• IUPAC Name: 2-[(5-nitrofuran-2-carbonyl)amino]acetic acid
• InChIKey: UOFUMXXXRWUIMT-UHFFFAOYSA-N
• INCHI: 1S/C7H6N2O6/c10-6(11)3-8-7(12)4-1-2-5(15-4)9(13)14/h1-2H,3H2,(H,8,12)(H,10,11)
• Peso molecular: 214.130

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: 2-heteroaryl carboxamides Furoic acid and derivatives Nitroaromatic compounds Nitrofurans Heteroaromatic compounds Secondary carboxylic acid amides Organic oxoazanium compounds Oxacyclic compounds Monocarboxylic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Organic oxides Organopnictogen compounds Hydrocarbon derivatives Carbonyl compounds Organonitrogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-acyl-alpha-amino acid - 2-heteroaryl carboxamide - Furoic acid or derivatives - Nitroaromatic compound - 2-nitrofuran - Furan - Heteroaromatic compound - Carboxamide group - C-nitro compound - Secondary carboxylic acid amide - Organic nitro compound - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxoazanium - Oxacycle - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Carbonyl group - Organopnictogen compound - Organic oxide - Aromatic heteromonocyclic 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: 214.130 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 214.023 Da
• Monoisotopic Mass: 214.023 Da
• Topological Polar Surface Area: 125.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 286.000
• 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