Clomestrone

Base Information

• Chemical Name: Clomestrone
• CAS No.: 4091-75-2
• Molecular Formula: C19H23 Cl O2
• Molecular Weight: 318.843
• European Community (EC) Number: 223-835-4
• UNII: P1L5F7667L
• DSSTox Substance ID: DTXSID50878418
• Nikkaji Number: J224.894H
• Wikipedia: Clomestrone
• ChEMBL ID: CHEMBL1627819
• Mol file: 4091-75-2.mol

Synonyms:16-alpha-chloroestrone methyl ether

Chemical Property of Clomestrone

Chemical Property:

• Vapor Pressure: 7.64E-09mmHg at 25°C
• Melting Point: 179-180°
• Boiling Point: 465.5°C at 760 mmHg
• Flash Point: 175.9°C
• PSA: 26.30000
• Density: 1.21g/cm³
• LogP: 4.33770
• XLogP3: 4.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 318.1386577
• Heavy Atom Count: 22
• Complexity: 464

Purity/Quality:

99% ^*data from raw suppliers

(16ALPHA)-16-CHLORO-3-METHOXYESTRA-1,3,5(10)-TRIEN-17-ONE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC12CCC3C(C1CC(C2=O)Cl)CCC4=C3C=CC(=C4)OC
• Isomeric SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H](C2=O)Cl)CCC4=C3C=CC(=C4)OC

Technology Process of Clomestrone

There total 4 articles about Clomestrone 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:

→ 16α-Chlor-3-methoxy-oestratrien-(1,3,5(10))-on-(17) (3330-58-3,4091-75-2,109956-40-3)

Guidance literature:

Aus 3-Methoxy-17-acetoxy-oestratetraen-(1,3,5(10),16) u. Chlor in CCl4 (K2CO3), neben 16β,17α-Dichlor-3-methoxy-17-acetoxy-oestratrien-(1,3,5(10));

DOI:10.1021/jo01351a062

Reference yield:

→ 16β-Chlor-3-methoxy-oestratrien-(1,3,5(10))-on-(17) (3330-58-3,4091-75-2,109956-40-3)

Guidance literature:

estrone-methyl-ether-enol acetate, isocyanuric chloride, dioxane;

Reference yield:

3-Methoxy-17-acetoxy-1,3,5(10),16-estratetraene (6038-28-4) → 16α-chloro-3-methoxy-estra-1,3,5(10)-trien-17-one (4091-75-2)

Guidance literature:

With chlorine;

DOI:10.1021/ja01540a070 DOI:10.1021/jo01351a062

upstream raw materials:

3-Methoxy-17-acetoxy-1,3,5⁽¹⁰⁾,16-estratetraene

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