Estra-1,3,5(10),6-tetraene-3,17-diol

Base Information

• Chemical Name: Estra-1,3,5(10),6-tetraene-3,17-diol
• CAS No.: 7291-41-0
• Molecular Formula: C18H22O2
• Molecular Weight: 270.3661
• Hs Code.: 2937230000
• NSC Number: 57430
• UNII: N4K670423X
• DSSTox Substance ID: DTXSID10993691
• Nikkaji Number: J112.451J
• Wikidata: Q27132234
• Pharos Ligand ID: M3N8WRLHYNA7
• Metabolomics Workbench ID: 62457
• ChEMBL ID: CHEMBL223967
• Mol file: 7291-41-0.mol

Synonyms:delta 6 E2;estra-1,3,5(10),6-tetraene-3,17-diol

Chemical Property of Estra-1,3,5(10),6-tetraene-3,17-diol

Chemical Property:

• Vapor Pressure: 4.49E-09mmHg at 25°C
• Melting Point: 210 - 226°C
• Boiling Point: 455.1°Cat760mmHg
• Flash Point: 215.7°C
• PSA: 40.46000
• Density: 1.196g/cm³
• LogP: 3.68980
• Storage Temp.: Amber Vial, Refrigerator
• Solubility.: Dioxane (Slightly), DMSO (Slightly), Methanol (Slightly)
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 270.161979940
• Heavy Atom Count: 20
• Complexity: 418

Purity/Quality:

98% ^*data from raw suppliers

6,7-DehydroEstradiol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC12CCC3C(C1CCC2O)C=CC4=C3C=CC(=C4)O
• Isomeric SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)C=CC4=C3C=CC(=C4)O

Technology Process of Estra-1,3,5(10),6-tetraene-3,17-diol

There total 23 articles about Estra-1,3,5(10),6-tetraene-3,17-diol 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: 100.0%

Estra-1,3,5(10),6-tetraene-3,17β-diol Diacetate (1971-65-9) → 6-Dehydroestradiol (7291-41-0)

Guidance literature:

With potassium hydroxide; In ethanol; dichloromethane; for 1h; Ambient temperature;

Reference yield: 95.0%

6-dehydroestrone (2208-12-0) → 6-Dehydroestradiol (7291-41-0)

Guidance literature:

With methanol; sodium tetrahydroborate; at 0 - 5 ℃; for 2h;

DOI:10.1016/S0039-128X(97)00019-6

Reference yield: 93.0%

3,17β-bis-(2-tetrahydropyranyloxy)estra-1,3,5(10),6-tetraene → 6-Dehydroestradiol (7291-41-0)

Guidance literature:

With toluene-4-sulfonic acid; In methanol; for 2h; Ambient temperature;

DOI:10.1016/S0039-128X(97)00019-6

upstream raw materials:

6-dehydroestrone

estra-1,3,5(10),6-tetraene-3,17-diol, 17-acetate, (17β)-

Estra-1,3,5(10),6-tetraene-3,17β-diol Diacetate

3,17β-dihydroxyoestra-1,3,5(10)-trien-6-one tosylhydrazone

Downstream raw materials:

Estra-1,3,5(10),6-tetraene-3,17β-diol Diacetate

1,3,5(10)-estratriene-3,7α,17β-triol 3,17-dibenzyl ether, 7-p-toluenesulfonate

7β-azido-1,3,5(10)-estratriene-3,17β-diol dibenzyl ether

7β-amino-1,3,5(10)-estratriene-3,17β-diol dibenzyl ether

Refernces

• 1、 Rao, Pemmaraju N.,Wang, Zhiqiang. "New synthesis of Δ6-estrogens". . p. 487 - 490. Retrieved 2007/10/03.
• 2、 Gill, Julie C.,Marples, Brian A.,Traynor, John R.. "IMPROVED PREPARATION OF 3,17β-DIHYDROXYOESTRA-1,3,5(10),6-TETRAENE". . p. 155 - 158. Retrieved 2007/10/02.