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

Base Information

• Chemical Name: 3,5-Diamino-2,4,6-triiodobenzoic acid
• CAS No.: 5505-16-8
• Molecular Formula: C7H5I3N2O2
• Molecular Weight: 529.842
• Hs Code.: 2922499990
• European Community (EC) Number: 226-845-7
• DSSTox Substance ID: DTXSID20203596
• Nikkaji Number: J73.934K
• Wikidata: Q83077002
• Mol file: 5505-16-8.mol

Synonyms:3,5-diamino-2,4,6-triiodobenzoate;3,5-diamino-2,4,6-triiodobenzoate sodium salt

Chemical Property of 3,5-Diamino-2,4,6-triiodobenzoic acid

Chemical Property:

• Vapor Pressure: 5.62E-11mmHg at 25°C
• Melting Point: 154-158 °C (decomp)
• Refractive Index: 1.9
• Boiling Point: 503.9°Cat760mmHg
• PKA: 1.66±0.10(Predicted)
• Flash Point: 258.6°C
• PSA: 89.34000
• Density: 3.067g/cm³
• LogP: 3.52540
• Storage Temp.: Refrigerator
• Solubility.: Chloroform, Dichloromethane, DMSO (Slightly), Methanol (Slightly)
• XLogP3: 2
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 529.7485
• Heavy Atom Count: 14
• Complexity: 225

Purity/Quality:

99.9% ^*data from raw suppliers

3,5-Diamino-2,4,6-triiodobenzoic Acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1(=C(C(=C(C(=C1I)N)I)N)I)C(=O)O
• Uses: Metabolite of Diatrizoate with mutagenic and cytotoxic properties

Technology Process of 3,5-Diamino-2,4,6-triiodobenzoic acid

There total 4 articles about 3,5-Diamino-2,4,6-triiodobenzoic 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: 65.0%

3.5-diaminobenzoic acid (535-87-5) → 3,5-diamino-2,4,6-triiodobenzoic acid (5505-16-8)

Guidance literature:

With K⁽¹⁺⁾*Cl₂I^(1-); In water;

DOI:10.1039/b606976b

Reference yield:

sodium diatrizoate (737-31-5) → 3,5-diamino-2,4,6-triiodobenzoic acid (5505-16-8)

Guidance literature:

With hydrogenchloride; In water; for 6h; Reflux;

DOI:10.1016/j.saa.2015.03.030

Reference yield:

→ 3,5-diamino-2,4,6-triiodobenzoic acid (5505-16-8)

Guidance literature:

With K⁽¹⁺⁾*Cl₂I^(1-);

DOI:10.1021/ja01594a066

upstream raw materials:

3.5-diaminobenzoic acid

sodium diatrizoate

Downstream raw materials:

3,5-bis-butyrylamino-2,4,6-triiodo-benzoic acid

2,4,6-triiodo-3,5-bis-propionylamino-benzoic acid

3,5-bis-formylamino-2,4,6-triiodo-benzoic acid

3,5-bis(4-carboxybutyramido)-2,4,6-triiodobenzoic acid

Refernces

• 1、 Abd El-Rahman, Mohamed K.,Riad, Safaa M.,Abdel Gawad, Sherif A.,Fawaz, Esraa M.,Shehata, Mostafa A.. "Stability indicating spectrophotometric and spectrodensitometric methods for the determination of diatrizoate sodium in presence of its degradation product". . p. 1167 - 1174. Retrieved 2015.