Epimestrol

Base Information

• Chemical Name: Epimestrol
• CAS No.: 7004-98-0
• Molecular Formula: C19H26O3
• Molecular Weight: 302.414
• European Community (EC) Number: 230-278-0
• NSC Number: 55975
• UNII: 7IVE3SDZ38
• DSSTox Substance ID: DTXSID90859807
• Nikkaji Number: J8.873K
• Wikipedia: Epimestrol
• Wikidata: Q5383041
• NCI Thesaurus Code: C80783
• Metabolomics Workbench ID: 154198
• ChEMBL ID: CHEMBL2106236
• Mol file: 7004-98-0.mol

Synonyms:Epimestrol;Stimuvol

Chemical Property of Epimestrol

Chemical Property:

• Vapor Pressure: 6.48E-09mmHg at 25°C
• Refractive Index: 1.588
• Boiling Point: 450.8 °C at 760 mmHg
• Flash Point: 226.4 °C
• PSA: 49.69000
• Density: 1.185 g/cm³
• LogP: 2.88300
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 302.18819469
• Heavy Atom Count: 22
• Complexity: 425

Purity/Quality:

99% ^*data from raw suppliers

EPIMESTROL 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)OC
• Isomeric SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@H]2O)O)CCC4=C3C=CC(=C4)OC
• Uses: Anterior pituitary activator.
• Therapeutic Function: Anterior pituitary activator

Technology Process of Epimestrol

There total 8 articles about Epimestrol 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: 89.0%

3-Methoxy-oestra-1,3,5(10)-trieno-<16α,17α-d>-dioxol-2'-on (81163-66-8) → 3-methoxy-1,3,5(10)-estratriene-16α,17α-diol (7004-98-0)

Guidance literature:

With potassium carbonate; In ethanol; water; for 5h; Heating;

Reference yield:

16α,17α-Epoxy-3-methoxyestra-1,3,5(10)-triene (28336-32-5) → 3-methoxy-1,3,5(10)-estratriene-16α,17α-diol (7004-98-0)

Guidance literature:

Multi-step reaction with 4 steps

1: HBr

2: 55 percent / triethylamine / benzene / 9 h / Heating

3: 70 percent / 80percent aq. EtOH / 6 h / Heating

4: 89 percent / K₂CO₃ / ethanol; H₂O / 5 h / Heating

With ethanol; hydrogen bromide; potassium carbonate; triethylamine; In ethanol; water; benzene;

Reference yield:

16β-Brom-3-methoxy-oestra-1,3,5(10)-trien-17α-ol (55821-45-9) → 3-methoxy-1,3,5(10)-estratriene-16α,17α-diol (7004-98-0)

Guidance literature:

Multi-step reaction with 3 steps

1: 55 percent / triethylamine / benzene / 9 h / Heating

2: 70 percent / 80percent aq. EtOH / 6 h / Heating

3: 89 percent / K₂CO₃ / ethanol; H₂O / 5 h / Heating

With ethanol; potassium carbonate; triethylamine; In ethanol; water; benzene;

upstream raw materials:

3-Methoxy-oestra-1,3,5(10)-trieno-<16α,17α-d>-dioxol-2'-on

16α,17α-Epoxy-3-methoxyestra-1,3,5(10)-triene

16β-Brom-3-methoxy-oestra-1,3,5(10)-trien-17α-ol

16β-Brom-17α-ethylaminocarbonyloxy-oestra-1,3,5(10)-trien-3-methylether

Refernces