rac-N-(2,3-Dihydroxypropyl)-5-nitroisophthalamic acid

Base Information

• Chemical Name: rac-N-(2,3-Dihydroxypropyl)-5-nitroisophthalamic acid
• CAS No.: 122731-58-2
• Molecular Formula: C11H12N2O7
• Molecular Weight: 284.225
• European Community (EC) Number: 602-890-1
• DSSTox Substance ID: DTXSID80573989
• Mol file: 122731-58-2.mol

Synonyms:122731-58-2;rac-N-(2,3-Dihydroxypropyl)-5-nitroisophthalamic acid;Benzoic acid, 3-[[(2,3-dihydroxypropyl)amino]carbonyl]-5-nitro-;EC 602-890-1;3-((2,3-Dihydroxypropyl)carbamoyl)-5-nitrobenzoic acid;3-[(2,3-Dihydroxypropyl)carbamoyl]-5-nitrobenzoic acid;SCHEMBL8906782;DTXSID80573989;NS00004302;F81336

Chemical Property of rac-N-(2,3-Dihydroxypropyl)-5-nitroisophthalamic acid

Chemical Property:

• Vapor Pressure: 8.44E-16mmHg at 25°C
• XLogP3: -0.7
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 284.06445073
• Heavy Atom Count: 20
• Complexity: 382

Purity/Quality:

99.9% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C=C(C=C1C(=O)O)[N+](=O)[O-])C(=O)NCC(CO)O

Technology Process of rac-N-(2,3-Dihydroxypropyl)-5-nitroisophthalamic acid

There total 6 articles about rac-N-(2,3-Dihydroxypropyl)-5-nitroisophthalamic 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: 98.0%

→ 3-((2,3-dihydroxypropyl)carbamoyl)-5-nitrobenzoic acid (122731-58-2)

Guidance literature:

Reference yield: 95.0%

5-nitro-1,3-benzenedicarboxylic acid, monomethyl ester (1955-46-0) + 3-Amino-1,2-propanediol (616-30-8,13552-31-3,98923-21-8) → 3-((2,3-dihydroxypropyl)carbamoyl)-5-nitrobenzoic acid (122731-58-2)

Guidance literature:

With triethylamine; In methanol; water;

Reference yield:

3-Amino-1,2-propanediol (616-30-8,13552-31-3,98923-21-8) + dimethyl 5-nitroisophthalate (13290-96-5) → 3-((2,3-dihydroxypropyl)carbamoyl)-5-nitrobenzoic acid (122731-58-2) + 5-nitro-N,N'-bis-(2,3-dihydroxypropyl)isophthalamide (76820-34-3)

Guidance literature:

With sodium methylate; In 2-methoxy-ethanol; at 108 ℃; for 3h; Temperature; Solvent;

upstream raw materials:

5-nitroisophthalic acid monoethyl ester

5-nitro-1,3-benzenedicarboxylic acid, monomethyl ester

3-Amino-1,2-propanediol

dimethyl 5-nitroisophthalate

Downstream raw materials:

iopromide

5-amino-isophthalic acid mono-(2,3-dihydroxy-propyl) amide