3-Amino-5-((2-hydroxyethyl)carbamoyl)-2,4,6-triiodobenzoic acid

Base Information

• Chemical Name: 3-Amino-5-((2-hydroxyethyl)carbamoyl)-2,4,6-triiodobenzoic acid
• CAS No.: 22871-58-5
• Molecular Formula: C10H9I3N2O4
• Molecular Weight: 601.906
• Hs Code.: 2924296000
• European Community (EC) Number: 607-173-7
• UNII: P2DB4YR43F
• DSSTox Substance ID: DTXSID50599818
• Nikkaji Number: J1.593.945A
• Wikidata: Q82495774
• Mol file: 22871-58-5.mol

Synonyms:22871-58-5;3-Amino-5-((2-hydroxyethyl)carbamoyl)-2,4,6-triiodobenzoic acid;P2DB4YR43F;3-amino-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid;UNII-P2DB4YR43F;5-amino-N-(2-hydroxyethyl)-2,4,6-triiodoisophthalamic acid;2,4,6-Triiodo-3-(N-hydroxyethylcarbamoyl)-5-aminobenzoic Acid;EC 607-173-7;3-Amino-5-[(2-hydroxyethyl)carbamoyl]-2,4,6-triiodobenzoic acid;3-Amino-5-(((2-hydroxyethyl)amino)carbonyl)-2,4,6-triiodo-benzoic acid;3-Amino-5-(((2-hydroxyethyl)amino)carbonyl)-2,4,6-triiodobenzoic acid;Ioxaglic acid impurity A;SCHEMBL8911310;C10H9I3N2O4;DTXSID50599818;AKOS015964911;NS00003775;IOXAGLIC ACID IMPURITY A [EP IMPURITY];3-amino-5-(2-hydroxyethylamino)carbonyl-2,4,6-triiodobenzoic acid;ISOPHTHALAMIC ACID, 5-AMINO-N-(2-HYDROXYETHYL)-2,4,6-TRIIODO-;5-AMINO-2,4,6-TRIIODO-(N-.BETA.-HYDROXYETHYL)ISOPHTHALIC ACID MONOAMIDE;BENZOIC ACID, 3-AMINO-5-(((2-HYDROXYETHYL)AMINO)CARBONYL)-2,4,6-TRIIODO-;IOXILAN RELATED COMPOUND A (100 MG) (5-AMINO-2,4,6-TRIIODO-3 N-(2-HYDROXYETHYL)CARBA-MOYL BENZOIC ACID)

Chemical Property of 3-Amino-5-((2-hydroxyethyl)carbamoyl)-2,4,6-triiodobenzoic acid

Chemical Property:

• Vapor Pressure: 1.16E-11mmHg at 25°C
• Refractive Index: 1.798
• Boiling Point: 520.5 °C at 760 mmHg
• PKA: 1.22±0.10(Predicted)
• Flash Point: 268.6 °C
• PSA: 112.65000
• Density: 2.677 g/cm³
• LogP: 2.47500
• Storage Temp.: Refrigerator
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 601.7696
• Heavy Atom Count: 19
• Complexity: 358

Purity/Quality:

99.9% ^*data from raw suppliers

2,4,6-Triiodo-3-(N-hydroxyethylcarbamoyl)-5-aminobenzoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(CO)NC(=O)C1=C(C(=C(C(=C1I)N)I)C(=O)O)I
• Uses: Intermediate in the preparation of Ioxitalamic Acid (I738100). An iodine-containing X-ray contrast agent.

Technology Process of 3-Amino-5-((2-hydroxyethyl)carbamoyl)-2,4,6-triiodobenzoic acid

There total 1 articles about 3-Amino-5-((2-hydroxyethyl)carbamoyl)-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:

→ 5-Amino-2,4,6-triiodo-3-[N-(2-hydroxyethyl)aminocarbonyl]benzoic acid (22871-58-5)

Guidance literature:

aus /BRN= 853204/, ICl;

Reference yield: 86.0%

5-Amino-2,4,6-triiodo-3-[N-(2-hydroxyethyl)aminocarbonyl]benzoic acid (22871-58-5) → 3-[N-(2-Acetoxyethyl)aminocarbonyl]-5-amino-2,4,6-triiodobenzoic acid (136346-15-1)

Guidance literature:

With acetic anhydride; dmap; In water;

Reference yield:

5-Amino-2,4,6-triiodo-3-[N-(2-hydroxyethyl)aminocarbonyl]benzoic acid (22871-58-5) + 2-methoxyacetic acid (625-45-6) → N-(2-Hydroxyethyl)-2,4,6-triiodo-5-methoxyacetamidoisophthalamic acid (65822-29-9)

Guidance literature:

With thionyl chloride; In ISOPROPYLAMIDE;

Downstream raw materials:

3-[N-(2-Acetoxyethyl)aminocarbonyl]-5-amino-2,4,6-triiodobenzoic acid

N-(2-Hydroxyethyl)-2,4,6-triiodo-5-methoxyacetamidoisophthalamic acid