Iopanoic acid

Base Information

• Chemical Name: Iopanoic acid
• CAS No.: 96-83-3
• Molecular Formula: C11H12I3NO2
• Molecular Weight: 570.935
• Hs Code.: 2922499990
• European Community (EC) Number: 202-539-9
• NSC Number: 758646,41706
• UNII: FE9794P71J
• DSSTox Substance ID: DTXSID6023159
• Nikkaji Number: J3.973J
• Wikipedia: Iopanoic_acid
• Wikidata: Q1672108
• NCI Thesaurus Code: C65942
• Metabolomics Workbench ID: 67461
• ChEMBL ID: CHEMBL867
• Mol file: 96-83-3.mol

Synonyms:Acid, Iodopanoic;Acid, Iopanoic;Cholevid;Iodopanoic Acid;Iopagnost;Iopanoic Acid;Polognost;Telepaque

Chemical Property of Iopanoic acid

Chemical Property:

• Vapor Pressure: 5.06E-12mmHg at 25°C
• Melting Point: 153 °C
• Refractive Index: 1.732
• Boiling Point: 529.058 °C at 760 mmHg
• PKA: 4.8(at 25℃)
• Flash Point: 273.765 °C
• PSA: 63.32000
• Density: 2.427 g/cm³
• LogP: 4.31710
• Storage Temp.: 2-8°C
• Solubility.: DMSO, Methanol
• Water Solubility.: 348.3mg/L(37 oC)
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 570.8002
• Heavy Atom Count: 17
• Complexity: 277

Purity/Quality:

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

IodopanoicAcid ^*data from reagent suppliers

Safty Information:

• Statements: 20/21/22
• Safety Statements: 22-26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(CC1=C(C(=C(C=C1I)I)N)I)C(=O)O
• Uses: Iodopanoic Acid is an iodine-containing radiocontrast medium used in cholecystography. Iodopanoic Acid is a potent inhibitor of thyroid hormone release from thyroid gland.
• Therapeutic Function: Diagnostic aid (radiopaque medium)

Technology Process of Iopanoic acid

There total 3 articles about Iopanoic 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:

2-(3-amino-benzyl)-butyric acid (16623-25-9) → iopanoic acid (96-83-3)

Guidance literature:

With hydrogenchloride; Iodine monochloride;

DOI:10.1021/ja01179a048

Reference yield:

2-(3-Nitro-benzyliden)-buttersaeure (5253-02-1) → iopanoic acid (96-83-3)

Guidance literature:

Multi-step reaction with 2 steps

1: Raney nickel; sodium hydroxide; diethyl ether / Hydrogenation

2: iodine monochloride; aqueous hydrochloric acid

With hydrogenchloride; sodium hydroxide; diethyl ether; Iodine monochloride; nickel;

DOI:10.1021/ja01179a048

Reference yield:

→ iopanoic acid (96-83-3)

Guidance literature:

α-Ethyl-β-(3-aminophenyl)propionsaeure, 1) Ni-Al-NaOH, Reduktion 2) ICl;

upstream raw materials:

2-(3-amino-benzyl)-butyric acid

2-(3-Nitro-benzyliden)-buttersaeure

Downstream raw materials:

1,3-dihydroxypropan-2-one 1,3-diiopanoate

(+/-)-iopanoic acid ethyl ester

cholesteryl iopanoate

3-<<6-<(chloroacetyl)amino>-1-oxohexyl>amino>-α-ethyl-2,4,6-triiodobenzenepropanoic acid