17beta-Hydroxy-3-methoxyestra-1,3,5(10)-triene-17-carbonitrile

Base Information

• Chemical Name: 17beta-Hydroxy-3-methoxyestra-1,3,5(10)-triene-17-carbonitrile
• CAS No.: 50304-31-9
• Molecular Formula: C₂₀H₂₅NO₂
• Molecular Weight: 311.424
• NSC Number: 75561
• Nikkaji Number: J2.791.800J
• Wikidata: Q27148697
• ChEMBL ID: CHEMBL4089354

Synonyms:17beta-Hydroxy-3-methoxyestra-1,3,5(10)-triene-17-carbonitrile;50304-31-9;(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbonitrile;CHEMBL4089354;CHEBI:79582;NSC75561;NSC-75561;Q27148697

Chemical Property of 17beta-Hydroxy-3-methoxyestra-1,3,5(10)-triene-17-carbonitrile

Chemical Property:

• Vapor Pressure: 1.28E-10mmHg at 25°C
• Boiling Point: 495.1°Cat760mmHg
• Flash Point: 253.2°C
• Density: 1.18g/cm³
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 311.188529040
• Heavy Atom Count: 23
• Complexity: 525

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC12CCC3C(C1CCC2(C#N)O)CCC4=C3C=CC(=C4)OC
• Isomeric SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#N)O)CCC4=C3C=CC(=C4)OC

Technology Process of 17beta-Hydroxy-3-methoxyestra-1,3,5(10)-triene-17-carbonitrile

There total 5 articles about 17beta-Hydroxy-3-methoxyestra-1,3,5(10)-triene-17-carbonitrile 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: 87.0%

potassium cyanide + estrone 3-methyl ether (1624-62-0) → 3-methoxy-17β-hydroxyestra-1,3,5(10)-triene-17α-carbonitrile (50304-31-9)

Guidance literature:

With acetic acid; In tetrahydrofuran; at 0 - 20 ℃; for 20h;

DOI:10.1007/s11172-018-2337-7

Reference yield: 85.0%

trimethylsilyl cyanide (7677-24-9) + estrone 3-methyl ether (1624-62-0) → 3-methoxy-17β-hydroxyestra-1,3,5(10)-triene-17α-carbonitrile (50304-31-9)

Guidance literature:

trimethylsilyl cyanide; estrone 3-methyl ether; With zinc(II) iodide; In dichloromethane; at 0 - 20 ℃; for 2h; Reflux;

With hydrogenchloride; In ethanol; water; for 1h; Reflux;

DOI:10.1007/s11172-018-2337-7

Reference yield:

3-methoxy-17β-trimethylsiloxyestra-1,3,5(10)-triene-17α-carbonitrile → 3-methoxy-17β-hydroxyestra-1,3,5(10)-triene-17α-carbonitrile (50304-31-9)

Guidance literature:

With hydrogenchloride; In ethanol; water; for 1h; Reflux;

DOI:10.1016/j.ejmech.2017.11.042

upstream raw materials:

potassium cyanide

estrone 3-methyl ether

trimethylsilyl cyanide

Downstream raw materials:

3-methoxy-19-norpregna-1,3,5⁽¹⁰⁾-trien-20-one

3-hydroxy-19-norpregna-1,3,5⁽¹⁰⁾-trien-20-one

3-methoxyestra-1,3,5⁽¹⁰⁾,16-tetraene

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