2-Hydroxy-3-nitropropanoic acid , CAS No.36629-54-6

CAS: 36629-54-6 Cat. No.: H1273512 Formule: C₃H₅NO₅ Poids moléculaire: 135.08

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Specifications

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Expédié en

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Noms et identifiants

Sourires canoniques

C(C(C(=O)O)O)[N+](=O)[O-]

IUPAC Name

2-hydroxy-3-nitropropanoic acid

InChIKey

XUBFCGLROXDUOV-UHFFFAOYSA-N

INCHI

1S/C3H5NO5/c5-2(3(6)7)1-4(8)9/h2,5H,1H2,(H,6,7)

Poids moléculaire

135.08

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Monosaccharides
• Alternative Parents: Alpha hydroxy acids and derivatives Secondary alcohols C-nitro compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-hydroxy acid - Hydroxy acid - Monosaccharide - Organic nitro compound - C-nitro compound - Secondary alcohol - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxoazanium - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Hydrocarbon derivative - Organic nitrogen compound - Organic salt - Carbonyl group - Organonitrogen compound - Alcohol - Organic oxide - Organic cation - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as monosaccharides. These are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 135.080 g/mol
• XLogP3: -1.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 135.017 Da
• Monoisotopic Mass: 135.017 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 127.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1