Ipodate

Base Information

• Chemical Name: Ipodate
• CAS No.: 5587-89-3
• Molecular Formula: C12H13 I3 N2 O2
• Molecular Weight: 597.961
• Hs Code.: 2925290090
• European Community (EC) Number: 226-992-7
• UNII: F604ZKI910
• DSSTox Substance ID: DTXSID0023167
• Nikkaji Number: J8.011J
• Wikidata: Q22294025
• NCI Thesaurus Code: C76634
• Metabolomics Workbench ID: 152342
• ChEMBL ID: CHEMBL1201243,CHEMBL3306201
• Mol file: 5587-89-3.mol

Synonyms:3-(3-(Dimethylaminomethylideneamino)-2,4,6-triiodophenyl)propanoic acid;Benzenepropanoic acid, 3-(((dimethylamino)methylene)amino)-2,4,6-triiodo-;Bilimin;Biloptin;Calcium Iopodate;Calcium Ipodate;Iopodate;Iopodate, Calcium;Iopodate, Sodium;Ipodate;Ipodate Sodium;Ipodate, Calcium;Ipodate, Sodium;Sodium Iopodate;Sodium Ipodate;Solu Biloptin;Solu-Biloptin

Chemical Property of Ipodate

Chemical Property:

• Vapor Pressure: 1.15E-12mmHg at 25°C
• Melting Point: 168-169° (dec 225°)
• Refractive Index: 1.7400 (estimate)
• Boiling Point: 579.8°Cat760mmHg
• PKA: 5-5.5(at 25℃)
• Flash Point: 304.4°C
• PSA: 52.90000
• Density: 2.31g/cm³
• LogP: 3.73900
• Water Solubility.: 1.81g/L(temperature not stated)
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 597.8111
• Heavy Atom Count: 19
• Complexity: 339

Purity/Quality:

98%min ^*data from raw suppliers

3-(3-{[(Dimethylamino)methylene]amino}-2,4,6-triiodophenyl)propanoic acid hydrochloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN(C)C=NC1=C(C=C(C(=C1I)CCC(=O)O)I)I
• Uses: Diagnostic aid (radiopaque medium).

Technology Process of Ipodate

There total 2 articles about Ipodate 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:

ω-(3-amino-2,4,6-triiodophenyl)propionic acid (1206-91-3) + N,N-dimethyl-formamide (68-12-2,33513-42-7) → Iopodate (5587-89-3)

Guidance literature:

With trichlorophosphate; In 1,2-dichloro-benzene;

Reference yield:

→ Iopodate (5587-89-3)

Guidance literature:

3-<2-4-6-Triiod-3-amino-phenyl>-propionsaeure, DMF ;

upstream raw materials:

ω-(3-amino-2,4,6-triiodophenyl)propionic acid

N,N-dimethyl-formamide