Ioxitalamic Acid , CAS No.28179-44-4

CAS: 28179-44-4 Cat. No.: I1073669 Molecular Weight: 643.95 EC Number: 248-887-5 PubChem CID: 34536

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Storage

Protected from light, Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)C(=O)NCCO)I
• IUPAC Name: 3-acetamido-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid
• InChIKey: OLAOYPRJVHUHCF-UHFFFAOYSA-N
• INCHI: 1S/C12H11I3N2O5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22)
• Isomeric SMILES: CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)C(=O)NCCO)I
• PubChem CID: 34536
• Molecular Weight: 643.95

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: Halobenzoic acids
• Alternative Parents: 2-halobenzoic acids 4-halobenzoic acids Benzoic acids 1-carboxy-2-haloaromatic compounds Benzoyl derivatives Iodobenzenes Aryl iodides Vinylogous halides Propargyl-type 1,3-dipolar organic compounds Alkanolamines Monocarboxylic acids and derivatives Carboximidic acids Hydrocarbon derivatives Organic oxides Organoiodides Organopnictogen compounds Primary alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Halobenzoic acid - 4-halobenzoic acid - 2-halobenzoic acid - 4-halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzoic acid - Benzoyl - 1-carboxy-2-haloaromatic compound - Halobenzene - Iodobenzene - Aryl halide - Aryl iodide - Vinylogous halide - Alkanolamine - Carboximidic acid - Carboximidic acid derivative - Carboxylic acid derivative - Carboxylic acid - Organic 1,3-dipolar compound - Monocarboxylic acid or derivatives - Propargyl-type 1,3-dipolar organic compound - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Organohalogen compound - Organoiodide - Organonitrogen compound - Organooxygen compound - Primary alcohol - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the benzene ring.
• External Descriptors: organoiodine compound - dicarboxylic acid monoamide - acetamides - benzoic acids

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

• Refractive Index: n20D1.79 (Predicted)
• Boil Point(°C): ~726.5° C at 760 mmHg (Predicted)
• Melt Point(°C): >236° C (dec.)
• Molecular Weight: 643.940 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 643.78 Da
• Monoisotopic Mass: 643.78 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 450.000
• 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