N,N'-Bis[2-(acetyloxy)-1-[(acetyloxy)methyl]ethyl]-5-amino-2,4,6-triiodo-1,3-benzenedicarboxamide

Base Information

• Chemical Name: N,N'-Bis[2-(acetyloxy)-1-[(acetyloxy)methyl]ethyl]-5-amino-2,4,6-triiodo-1,3-benzenedicarboxamide
• CAS No.: 148051-08-5
• Molecular Formula: C22H26 I3 N3 O10
• Molecular Weight: 873.176
• DSSTox Substance ID: DTXSID20471995
• Wikidata: Q82300721
• Mol file: 148051-08-5.mol

Synonyms:148051-08-5;N,N'-BIS[2-(ACETYLOXY)-1-[(ACETYLOXY)METHYL]ETHYL]-5-AMINO-2,4,6-TRIIODO-1,3-BENZENEDICARBOXAMIDE;[3-acetyloxy-2-[[3-amino-5-(1,3-diacetyloxypropan-2-ylcarbamoyl)-2,4,6-triiodobenzoyl]amino]propyl] acetate;1,3-Benzenedicarboxamide, N1,N3-bis[2-(acetyloxy)-1-[(acetyloxy)methyl]ethyl]-5-amino-2,4,6-triiodo-;GUUCJQVOLIWIFP-UHFFFAOYSA-N;SCHEMBL4830946;DTXSID20471995;AKOS030255265;FT-0663172;F81347;J-008436;{[(5-Amino-2,4,6-triiodo-1,3-phenylene)bis(carbonyl)azanediyl]propane-2,1,3-triyl} tetraacetate;N,N inverted exclamation mark -Bis[2-(acetyloxy)-1-[(acetyloxy)methyl]ethyl]-5-amino-2,4,6-triiodo-1,3-benzenedicarboxamide;N,N'-bis-[2-(acetyloxy) -1-[(acetyloxy)-methyl]ethyl]-5-amino-2,4,6-triiodo-1,3-benzenedicarboxamide;N,N'-bis-[2-(acetyloxy)-1-[(acetyloxy)-methyl]ethyl]-5-amino-2,4,6 -triiodo-1,3-benzenedicarboxamide;N,N'-bis-[2-acetyloxy-1-(acetyloxymethyl)ethyl]-5-[amino]-2,4,6-triiodo-1,3-benzenedicarboxamide;N,N'-bis[2-(acetyloxy)-1-[(acetyloxy)methyl]ethyl]-5 -amino-2,4,6-triiodo-1,3-benzenedicarboxamide;N,N'-bis[2-acetyloxy-1-[(acetyloxy)methyl]ethyl]-5-amino-2,4,6-triiodo-1,3-benzenedicarboxamide

Chemical Property of N,N'-Bis[2-(acetyloxy)-1-[(acetyloxy)methyl]ethyl]-5-amino-2,4,6-triiodo-1,3-benzenedicarboxamide

Chemical Property:

• Boiling Point: 723.6±60.0 °C(Predicted)
• PKA: 10?+-.0.46(Predicted)
• PSA: 189.42000
• Density: 1.934±0.06 g/cm3(Predicted)
• LogP: 2.89480
• Solubility.: Chloroform
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 16
• Exact Mass: 872.8752
• Heavy Atom Count: 38
• Complexity: 789

Purity/Quality:

98%min ^*data from raw suppliers

N,N’-Bis[2-(acetyloxy)-1-[(acetyloxy)methyl]ethyl]-5-amino-2,4,6-triiodo-1,3-benzenedicarboxamide ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)OCC(COC(=O)C)NC(=O)C1=C(C(=C(C(=C1I)N)I)C(=O)NC(COC(=O)C)COC(=O)C)I
• Uses: Intermediate in the production of Iopamidol.

Technology Process of N,N'-Bis[2-(acetyloxy)-1-[(acetyloxy)methyl]ethyl]-5-amino-2,4,6-triiodo-1,3-benzenedicarboxamide

There total 5 articles about N,N'-Bis[2-(acetyloxy)-1-[(acetyloxy)methyl]ethyl]-5-amino-2,4,6-triiodo-1,3-benzenedicarboxamide 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: 94.0%

→ N,N'-bis[2-(acetyloxy)-1-[(acetyloxy)methyl]ethyl]-5-amino-2,4,6-triiodo-1,3-benzenedicarboxamide (148051-08-5)

Guidance literature:

Reference yield:

5-aminoisophthalic acid (99-31-0) → N,N'-bis[2-(acetyloxy)-1-[(acetyloxy)methyl]ethyl]-5-amino-2,4,6-triiodo-1,3-benzenedicarboxamide (148051-08-5)

Guidance literature:

Multi-step reaction with 4 steps

1: 74 percent / aq. potassium iododichloride / H₂O / 18 h / 55 - 60 °C

2: 92 percent / thionyl chloride

3: N,N-dimethyl-acetamide / 16 h / Ambient temperature

4: pyridine / 6 h / Ambient temperature

With pyridine; thionyl chloride; potassium dichloroiodate; In N,N-dimethyl acetamide; water;

DOI:10.1021/jo00085a023

Reference yield:

2,4,6-triiodo-5-aminoisophthalic acid (35453-19-1) → N,N'-bis[2-(acetyloxy)-1-[(acetyloxy)methyl]ethyl]-5-amino-2,4,6-triiodo-1,3-benzenedicarboxamide (148051-08-5)

Guidance literature:

Multi-step reaction with 3 steps

1: 92 percent / thionyl chloride

2: N,N-dimethyl-acetamide / 16 h / Ambient temperature

3: pyridine / 6 h / Ambient temperature

With pyridine; thionyl chloride; In N,N-dimethyl acetamide;

DOI:10.1021/jo00085a023

upstream raw materials:

acetic anhydride

S-N,N'-bis[2-hydroxy-1-(hydroxymethyl)ethyl]-5-amino-2,4,6-triiodo-1,3-benzenedicarboxamide

5-aminoisophthalic acid

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

Downstream raw materials:

Acetic acid 3-acetoxy-2-[3-(2-acetoxy-1-acetoxymethyl-ethylcarbamoyl)-2,4,6-triiodo-5-isocyanato-benzoylamino]-propyl ester

N,N'-Bis<2-(acetyloxy)-1-<(acetyloxy)methyl>ethyl>-2,4,6-triiodo-5-<(1-oxo-4-pentenoyl)amino>-1,3-benzenedicarboxamide

N,N'-Bis<2-(acetyloxy)-1-<(acetyloxy)methyl>ethyl>-5-<<(2-propenyloxy)acetyl>amino>-2,4,6-triiodo-1,3-benzenedicarboxamide

N,N'-bis[2-(acetyloxy)-1-[(acetyloxy)methyl]ethyl]-5-[(2,5-dibromo-1-oxopentyl)amino]-2,4,6-triiodo-1,3-benzenedicarboxamide

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