Diatrizoic acid

Base Information

• Chemical Name: Diatrizoic acid
• CAS No.: 117-96-4
• Molecular Formula: C11H9I3N2O4
• Molecular Weight: 613.917
• Hs Code.: 2924299090
• European Community (EC) Number: 204-223-6
• NSC Number: 760390,262168
• UNII: 5UVC90J1LK
• DSSTox Substance ID: DTXSID0044521
• Nikkaji Number: J5.294I
• Wikipedia: Diatrizoate
• Wikidata: Q411511
• NCI Thesaurus Code: C47483
• RXCUI: 1546223
• Metabolomics Workbench ID: 42666
• ChEMBL ID: CHEMBL1201220
• Mol file: 117-96-4.mol

Synonyms:Amidotrezoate;Amidotrizoate;Benzoic acid, 3,5-bis(acetylamino)-2,4,6-triiodo-;Diatrizoate;Diatrizoate Sodium;Diatrizoate, Sodium;Diatrizoate, Sodium-Magnesium;diatrizoic acid;Hypaque;Hypaque 50;Sodium Diatrizoate;Sodium-Magnesium Diatrizoate;Urogranoic Acid;Urothrast;Urotrast

Chemical Property of Diatrizoic acid

Chemical Property:

• Appearance/Colour: White solid
• Vapor Pressure: 6.19E-16mmHg at 25°C
• Melting Point: >300 °C
• Refractive Index: 1.802
• Boiling Point: 614.051 °C at 760 mmHg
• PKA: 0.92±0.10(Predicted)
• Flash Point: 325.167 °C
• PSA: 95.50000
• Density: 2.62 g/cm³
• LogP: 3.26140
• Storage Temp.: Amber Vial, -20°C Freezer
• Solubility.: Soluble in Methanol.
• Water Solubility.: 500g/L(25 oC)
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 613.7696
• Heavy Atom Count: 20
• Complexity: 391

Purity/Quality:

99.0% min ^*data from raw suppliers

Amidotrizoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)NC(=O)C)I
• Recent ClinicalTrials: Bowel Preparation Regimen for Colon Capsule Endoscopy Procedure
• Recent EU Clinical Trials: Breast lesion detection and characterization at contrast-Enhanced MRI of the breast: comparison of gadoterate meglumine versus gadobenate dimeglumine at 3 Tesla
• Uses: Diatrizoic acid is a gradient reagent used for blood cell separation and diagnostic aid (radiopaque medium). Diatrizoic acid may be used as an alternative to barium sulfate for medical imaging of the gastrointestinal tract, such as upper gastrointestinal series and small bowel series. Density gradient reagent for blood cell seperation. Diagnostic aid (radiopaque medium)
• Therapeutic Function: Diagnostic aid (radiopaque medium)

Technology Process of Diatrizoic acid

There total 3 articles about Diatrizoic acid which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 94.0%

→ diatrizoic acid (117-96-4)

Guidance literature:

Reference yield: 90.0%

3,5-diamino-2,4,6-triiodobenzoic acid (5505-16-8) + acetic anhydride (108-24-7) → diatrizoic acid (117-96-4)

Guidance literature:

With sulfuric acid;

DOI:10.1039/b606976b

Reference yield: 85.0%

→ 3,5-bis-(N-2,3,-Diacetoxypropylacetamido)-2,4,6triiodobenzoic acid (111453-46-4) + diatrizoic acid (117-96-4)

Guidance literature:

upstream raw materials:

3,5-diamino-2,4,6-triiodobenzoic acid

acetic anhydride

Downstream raw materials:

C₂₅H₂₂I₆N₄O₈

2,4,6-triiodo-3,5-diacetamidobenzoyl chloride

1-((2-(2-methacryloyloxy)ethoxy)carbonyloxy)ethyl 3,5-diacetamido-2,4,6-triiodobenzoate

sodium diatrizoate

Refernces

• 1、 -. "Carboxamide non-ionic contrast media". . . Retrieved 2008/06/13.