4-Methoxyestrone

Base Information

• Chemical Name: 4-Methoxyestrone
• CAS No.: 58562-33-7
• Molecular Formula: C₁₉H₂₄O₃
• Molecular Weight: 300.398
• UNII: EX27GM9MHY
• DSSTox Substance ID: DTXSID40904316
• Nikkaji Number: J507.625K
• Wikipedia: 4-Methoxyestrone
• Wikidata: Q26998375
• NCI Thesaurus Code: C120470
• Metabolomics Workbench ID: 73624
• ChEMBL ID: CHEMBL1627349
• Mol file: 58562-33-7.mol

Synonyms:4-hydroxyestrone-4-methyl ether

Chemical Property of 4-Methoxyestrone

Chemical Property:

• Vapor Pressure: 1.68E-09mmHg at 25°C
• Boiling Point: 471.2°C at 760 mmHg
• Flash Point: 169.2°C
• PSA: 46.53000
• Density: 1.172g/cm³
• LogP: 3.82600
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 300.17254462
• Heavy Atom Count: 22
• Complexity: 462

Purity/Quality:

99% ^*data from raw suppliers

4-MethoxyEstrone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4OC)O
• Isomeric SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4OC)O
• Uses: An endogenous estrogen metabolite, risk-factor for development of breast cancer. An endogenous estrogen metabolite, risk-factor for development of breast cancer

Technology Process of 4-Methoxyestrone

There total 19 articles about 4-Methoxyestrone 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: 90.0%

3-benzyloxy-4-methoxy-1,3,5(10)-estratrien-17-one (88016-83-5) → 4-methoxyestrone (58562-33-7)

Guidance literature:

With hydrogen; palladium on activated charcoal; In ethanol; at 20 ℃; for 7h;

DOI:10.1016/S0039-128X(00)00236-1

Reference yield: 84.0%

sodium methylate (124-41-4) + 4-iodo-3-hydroxyestra-1,3,5(10)-trien-17-one (64750-70-5) → 4-methoxyestrone (58562-33-7)

Guidance literature:

With copper dichloride; In pyridine; methanol; at 110 ℃; for 0.5h; Heating;

Reference yield: 22.0%

4-bromo-3-hydroxyestra-1,3,5(10)-trien-17-one (1630-82-6) + sodium methylate (124-41-4) → 4-methoxyestrone (58562-33-7)

Guidance literature:

With copper dichloride; In pyridine; methanol; at 110 ℃; for 1h; Heating;

upstream raw materials:

diazomethane

4-hydroxyestrone

3-benzyloxy-4-methoxy-1,3,5⁽¹⁰⁾-estratrien-17-one

sodium (4-methoxy-17-oxo-1,3,5(10)-estatrien-3-yl-β-D-glucopyranosid)uronate

Downstream raw materials:

sodium 3-hydroxy-4-methoxy-1,3,5,(10)-estatriene-17-one 3-sulfate

3,4-Dimethoxy-1,3,5⁽¹⁰⁾-estratrien-17-one

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