2-Amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid

Base Information

• Chemical Name: 2-Amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid
• CAS No.: 66-02-4
• Deprecated CAS: 620-59-7
• Molecular Formula: C9H9I2NO3
• Molecular Weight: 432.984
• Hs Code.: 29214980
• European Community (EC) Number: 200-620-3,210-643-0
• NSC Number: 97936,208959,4143
• UNII: ST90Q60YF3
• DSSTox Substance ID: DTXSID50110067
• Nikkaji Number: J1.063.536E
• Wikidata: Q28091398
• Metabolomics Workbench ID: 126072
• ChEMBL ID: CHEMBL2003070
• Mol file: 66-02-4.mol

Synonyms:Acid, Iodogorgoic;Diiodotyrosine;Iodogorgoic Acid

Chemical Property of 2-Amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid

Chemical Property:

• Appearance/Colour: Clear slightly yellow liquid.
• Melting Point: 213°C (rough estimate)
• Boiling Point: 410.5 °C at 760 mmHg
• PKA: 2.17±0.30(Predicted)
• Flash Point: 202.1 °C
• PSA: 83.55000
• Density: 2.405 g/cm³
• LogP: 2.25610
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• Water Solubility.: 339.9mg/L(25 oC)
• XLogP3: -0.5
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 432.86719
• Heavy Atom Count: 15
• Complexity: 227

Purity/Quality:

97% ^*data from raw suppliers

3,5-Diiodo-DL-tyrosine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=C(C=C(C(=C1I)O)I)CC(C(=O)O)N
• Uses: 3,5-Diiodo-DL-tyrosine is used for diagnosis of hypothyroidism caused by DEHAL1 gene defects.

Technology Process of 2-Amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid

There total 6 articles about 2-Amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic 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: 80.0%

?Tyr (556-02-5,556-03-6,34537-57-0,55520-40-6,96946-98-4,60-18-4,18875-48-4,25619-78-7,30704-25-7) → 3,5-diiodotyrosine (66-02-4)

Guidance literature:

With hydrogenchloride; dihydrogen peroxide; iodine; acetic acid; In water; for 0.5h; Heating;

DOI:10.1016/j.ejmech.2017.10.031

Reference yield:

L-tyrosine (60-18-4,18875-48-4,25619-78-7,30704-25-7) → 3,5-diiodotyrosine (66-02-4)

Guidance literature:

With potassium hydroxide; iodine; at 0 ℃; 3.5-diiodo-l-tyrosine;

Reference yield:

3-iodo-DL-tyrosine (3078-39-5) → 3,5-diiodotyrosine (66-02-4)

Guidance literature:

With ammonium hydroxide; iodine; potassium iodide;

upstream raw materials:

?Tyr

3-iodo-DL-tyrosine

L-tyrosine

iodine

Downstream raw materials:

2-Amino-3-(4-hydroxy-3,5-diiodo-phenyl)-propionic acid methyl ester; hydrochloride

?Tyr

iodine

6,8-diiodo-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid