4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodobenzoic acid - ≥98% , CAS No.2055-97-2

CAS: 2055-97-2 Cat. No.: T343438 Molecular Weight: 733.8 PubChem CID: 6451352

GRADE & PURITY ≥98%

Synonyms

3,3',5,5'-Tetraiodo Thyroformic Acid, >90per cent | 3,3',5,5'-Tetraiodothyroformic acid | LEVOTHYROXINE SODIUM IMPURITY H [EP IMPURITY] | UNII-069P3V0KG2 | HKJUOMPYMPXLFS-UHFFFAOYSA-N | Levothyroxine T4 benzoic acid;3,3',5,5'-Tetraiodothyroformic acid | A

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Overview

Tetraiodothyroformic Acid is a Thyroxine impurity and a potent thyroid hormone analog.

Specifications

Synonyms

3, 3', 5, 5'-Tetraiodo Thyroformic Acid, >90per cent | 3, 3', 5, 5'-Tetraiodothyroformic acid | LEVOTHYROXINE SODIUM IMPURITY H [EP IMPURITY] | UNII-069P3V0KG2 | HKJUOMPYMPXLFS-UHFFFAOYSA-N | Levothyroxine T4 benzoic acid;3, 3', 5, 5'-Tetraiodothyroformic acid | A

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504764217
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764217
• Canonical Smiles: C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)C(=O)O
• IUPAC Name: 4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodobenzoic acid
• InChIKey: HKJUOMPYMPXLFS-UHFFFAOYSA-N
• INCHI: 1S/C13H6I4O4/c14-7-3-6(4-8(15)11(7)18)21-12-9(16)1-5(13(19)20)2-10(12)17/h1-4,18H,(H,19,20)
• Isomeric SMILES: C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)C(=O)O
• PubChem CID: 6451352
• Molecular Weight: 733.8

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Diphenylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Halobenzoic acids 3-halobenzoic acids Benzoic acids Phenoxy compounds Phenol ethers O-iodophenols Benzoyl derivatives Iodobenzenes Aryl iodides Monocarboxylic acids and derivatives Carboxylic acids Organoiodides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - 3-halobenzoic acid or derivatives - Halobenzoic acid - 3-halobenzoic acid - Halobenzoic acid or derivatives - Benzoic acid or derivatives - Benzoic acid - Phenoxy compound - Benzoyl - 2-halophenol - 2-iodophenol - Phenol ether - Iodobenzene - Halobenzene - Phenol - Aryl iodide - Aryl halide - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organohalogen compound - Organic oxide - Organoiodide - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
• 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

• Solubility: Chloroform (Slightly), DMSO (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly),
• Sensitivity: Sensitive to light
• Melt Point(°C): >230°C (dec.)
• Molecular Weight: 733.800 g/mol
• XLogP3: 5.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 733.644 Da
• Monoisotopic Mass: 733.644 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 359.000
• 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