o-Iodohippurate sodium , CAS No.133-17-5

CAS: 133-17-5 Cat. No.: O1034271 Molecular Weight: 327.050 EC Number: EINECS205-097-5

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)C(=O)NCC(=O)[O-])I.[Na+]
• IUPAC Name: sodium;2-[(2-iodobenzoyl)amino]acetate
• InChIKey: XYITYKDGJLHYPW-UHFFFAOYSA-M
• INCHI: 1S/C9H8INO3.Na/c10-7-4-2-1-3-6(7)9(14)11-5-8(12)13;/h1-4H,5H2,(H,11,14)(H,12,13);/q;+1/p-1
• Molecular Weight: 327.050

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzamides
          • Level6 Hippuric acids and derivatives
            • Level7 Hippuric acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzamides - Hippuric acids and derivatives
• Direct Parent: Hippuric acids
• Alternative Parents: N-acyl-alpha amino acids 2-halobenzoic acids and derivatives Benzoyl derivatives Iodobenzenes Aryl iodides Vinylogous halides Secondary carboxylic acid amides Carboxylic acid salts Organic metal halides Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organoiodides Organic zwitterions Organic sodium salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-acyl-alpha amino acid or derivatives - N-acyl-alpha-amino acid - Hippuric acid - Halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Alpha-amino acid or derivatives - Benzoyl - Iodobenzene - Halobenzene - Aryl iodide - Aryl halide - Vinylogous halide - Secondary carboxylic acid amide - Carboxylic acid salt - Carboxamide group - Organic metal halide - Organic alkali metal salt - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic sodium salt - Organic salt - Organic zwitterion - Organooxygen compound - Organonitrogen compound - Organoiodide - Organohalogen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hippuric acids. These are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine.
• 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: 327.050 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 326.937 Da
• Monoisotopic Mass: 326.937 Da
• Topological Polar Surface Area: 69.200 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 237.000
• 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: 2

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