Thyroxine sulfate

Base Information

• Chemical Name: Thyroxine sulfate
• CAS No.: 77074-49-8
• Molecular Formula: C₁₅H₁₁I₄NO₇S
• Molecular Weight: 856.939
• DSSTox Substance ID: DTXSID50227866
• Metabolomics Workbench ID: 38198
• ChEMBL ID: CHEMBL2074953
• Mol file: 77074-49-8.mol

Synonyms:T4 sulfate;thyroxine sulfate;thyroxine-4-sulfate

Chemical Property of Thyroxine sulfate

Chemical Property:

• PKA: -4.80±0.18(Predicted)
• PSA: 144.53000
• Density: 2.658g/cm³
• LogP: 5.81440
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 856.6435
• Heavy Atom Count: 28
• Complexity: 625

Purity/Quality:

99% ^*data from raw suppliers

Thyroxine4??-O-Sulfate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)OS(=O)(=O)O)I)I)CC(C(=O)O)N
• Isomeric SMILES: C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)OS(=O)(=O)O)I)I)C[C@@H](C(=O)O)N
• Uses: Thyroxine 4-O-Sulfate is a metabolite and sulfoconjugated derivative of Thyroxine (T425600).

Technology Process of Thyroxine sulfate

There total 1 articles about Thyroxine sulfate 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: 40.0%

L-thyroxine (51-48-9,24486-40-6) → L-thyroxine sulfate (77074-49-8)

Guidance literature:

With chlorosulfonic acid; trifluoroacetic acid; at 0 ℃; for 0.166667h;

DOI:10.1002/chem.201405442

upstream raw materials:

L-thyroxine

Refernces