Iobitridol

Base Information

• Chemical Name: Iobitridol
• CAS No.: 136949-58-1
• Molecular Formula: C20H28I3N3O9
• Molecular Weight: 835.16
• UNII: 182ECH14UH
• DSSTox Substance ID: DTXSID90869865
• Nikkaji Number: J550.711A
• Wikipedia: Iobitridol
• Wikidata: Q6062197
• NCI Thesaurus Code: C83821
• Metabolomics Workbench ID: 153400
• ChEMBL ID: CHEMBL2107212
• Mol file: 136949-58-1.mol

Synonyms:5-(3-hydroxy-2-hydroxymethylpropionamido)-N,N'-dimethyl-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide;iobitridol;Xenetix

Chemical Property of Iobitridol

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 196-199°C
• Boiling Point: 1010.9°C at 760 mmHg
• PKA: 10.94±0.70(Predicted)
• Flash Point: 565.2°C
• PSA: 191.10000
• Density: 2.171g/cm³
• LogP: -1.03690
• Storage Temp.: Refrigerator
• XLogP3: -3
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 12
• Exact Mass: 834.8960
• Heavy Atom Count: 35
• Complexity: 675

Purity/Quality:

99% ^*data from raw suppliers

Iobitridol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN(CC(CO)O)C(=O)C1=C(C(=C(C(=C1I)NC(=O)C(CO)CO)I)C(=O)N(C)CC(CO)O)I
• Recent ClinicalTrials: Assessment With CCTA and MRI in Asymptomatic Patients With Type 2 Diabetes for Detection of Unrecognized Myocardial Scar in Subclinical Coronary Atherosclerosis
• Recent EU Clinical Trials: Evaluation of the risk of nephrotoxicity caused by the intravenous administration of nonionic iodinated contrast media
• Uses: Diagnostic aid (radiopaque medium).

Technology Process of Iobitridol

There total 7 articles about Iobitridol 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:

N1,N3-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-N1,N3-dimethyl-5-(1,5-dioxaspiro[5.5]undecane-3-carboxamido)isophthalamide → iobitridol (136949-58-1)

Guidance literature:

With sulfuric acid; In water; at 0 ℃; for 1h;

Reference yield:

C24H34I3N3O9 → iobitridol (136949-58-1)

Guidance literature:

With sulfuric acid; In water; at 0 ℃; for 1h;

Reference yield:

C30H42I3N3O9 → iobitridol (136949-58-1)

Guidance literature:

With AMBERLYST 40; In ethanol; water; at 70 ℃; for 60h;

upstream raw materials:

dimethyl 5-amino-2,4,6-triiodo-1,3-benzenedicarboxylate

2,4,6-triiodo-5-aminoisophthalic acid

Refernces

• 1、 -. "Novel intermediate and improved process for the preparation of iobitridol using thereof". Paragraph 0046; 0109; 0113; 0114. . Retrieved 2018/04/18.