Metrizoic acid

Base Information

• Chemical Name: Metrizoic acid
• CAS No.: 1949-45-7
• Molecular Formula: C12H11 I3 N2 O4
• Molecular Weight: 627.944
• Hs Code.: 2924299090
• European Community (EC) Number: 217-761-1
• UNII: CM1N99QR1M
• DSSTox Substance ID: DTXSID6023311
• Nikkaji Number: J7.828J
• Wikipedia: Metrizoic_acid
• Wikidata: Q6824400
• NCI Thesaurus Code: C66140,C76045,C76635
• Metabolomics Workbench ID: 55037
• ChEMBL ID: CHEMBL1736
• Mol file: 1949-45-7.mol

Synonyms:Benzoicacid, 3-acetamido-2,4,6-triiodo-5-(N-methylacetamido)- (7CI,8CI);3,5-Diacetamido-N-methyl-2,4,6-triiodobenzoic acid; Metrizoate; Metrizoic acid

Chemical Property of Metrizoic acid

Chemical Property:

• Vapor Pressure: 2.35E-19mmHg at 25°C
• Melting Point: 281-282°
• Boiling Point: 678.8°Cat760mmHg
• Flash Point: 364.3°C
• PSA: 86.71000
• Density: 2.483g/cm³
• LogP: 3.21270
• Storage Temp.: 2-8°C(protect from light)
• Solubility.: DMSO
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 627.7853
• Heavy Atom Count: 21
• Complexity: 448

Purity/Quality:

98%,99%, ^*data from raw suppliers

Metrizoic Acid ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)N(C)C(=O)C)I
• Uses: Diagnosis aid (radiopaque medium).
• Therapeutic Function: Diagnostic aid (radiopaque medium)

Technology Process of Metrizoic acid

There total 1 articles about Metrizoic 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:

→ metrizoate (1949-45-7)

Guidance literature:

aus 3-Amino-5-(N-methylacetamido)-benzoesaeure, 1) NaICl2, 2) (CH3CO)2O;

Reference yield:

metrizoate (1949-45-7) + 1-Chloroethyl ethyl carbonate (50893-36-2) → 1'-(ethyloxycarbonyloxy)-ethyl-5-acetylamino-3-(N-methylacetylamino)-2,4,6-triiodobenzene carboxylate

Guidance literature:

With potassium carbonate; sodium iodide; In N,N-dimethyl-formamide; at 75 ℃; for 1.5h;

Reference yield:

1,4-dibromo-butane (110-52-1) + metrizoate (1949-45-7) → C28H28I6N4O8 (34951-95-6)

Guidance literature:

Multistep reaction; (i) NaH, DMF, (ii) /BRN= 1071199/;

Downstream raw materials:

C₂₈H₂₈I₆N₄O₈