Delmadinone acetate

Base Information

• Chemical Name: Delmadinone acetate
• CAS No.: 13698-49-2
• Molecular Formula: C23H27ClO4
• Molecular Weight: 402.918
• European Community (EC) Number: 237-219-8
• UNII: 92833M0LD9
• DSSTox Substance ID: DTXSID60160018
• Nikkaji Number: J8.444A
• Wikipedia: Delmadinone_acetate
• Wikidata: Q5254243
• NCI Thesaurus Code: C171686
• ChEMBL ID: CHEMBL2104598
• Mol file: 13698-49-2.mol

Synonyms:delmadinone;delmadinone acetate;RS1301;Tardak

Chemical Property of Delmadinone acetate

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 168-170°
• Refractive Index: 1.576
• Boiling Point: 519.5 °C at 760 mmHg
• Flash Point: 177.7 °C
• PSA: 60.44000
• Density: 1.252 g/cm³
• LogP: 4.52770
• Storage Temp.: -20°C Freezer
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• Water Solubility.: 6.07mg/L(37 oC)
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 402.1597870
• Heavy Atom Count: 28
• Complexity: 868

Purity/Quality:

98%,99%, ^*data from raw suppliers

DelmadinoneAcetate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)C=CC34C)Cl)C)OC(=O)C
• Isomeric SMILES: CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C(C4=CC(=O)C=C[C@]34C)Cl)C)OC(=O)C
• Uses: Progesterone with antiestrogen and antiandrogen activity.

Technology Process of Delmadinone acetate

There total 8 articles about Delmadinone acetate 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: 95.8%

delmadinone (15262-77-8) + acetic anhydride (108-24-7) → 6-chloro-17a-acetoxy-pregnane-1,4,6-,triene-3,20-dione (13698-49-2)

Guidance literature:

With toluene-4-sulfonic acid; acetic acid; at 40 - 45 ℃; Reagent/catalyst;

Reference yield: 87.6%

chlormadinone acetate (302-22-7) → 6-chloro-17a-acetoxy-pregnane-1,4,6-,triene-3,20-dione (13698-49-2)

Guidance literature:

With 2,3-dicyano-5,6-dichloro-p-benzoquinone; In 1,4-dioxane; for 3h; Heating;

DOI:10.1248/cpb.40.935

Reference yield:

1,4,6-androstatriene-3,17-dione (633-35-2) → 6-chloro-17a-acetoxy-pregnane-1,4,6-,triene-3,20-dione (13698-49-2)

Guidance literature:

Multi-step reaction with 5 steps

1.1: sodium carbonate / water; methanol / 20 - 45 °C

2.1: magnesium / tetrahydrofuran / 30 - 35 °C

2.2: 50 - 55 °C

2.3: 50 - 55 °C / pH 2 - 3

3.1: Perbenzoic acid / ethyl acetate / 20 - 25 °C

4.1: acetic acid; hydrogenchloride / 20 - 45 °C

5.1: acetic acid; toluene-4-sulfonic acid / 40 - 45 °C

With hydrogenchloride; Perbenzoic acid; sodium carbonate; toluene-4-sulfonic acid; magnesium; acetic acid; In tetrahydrofuran; methanol; water; ethyl acetate;

upstream raw materials:

chlormadinone acetate

delmadinone

acetic anhydride

1,4,6-androstatriene-3,17-dione

Downstream raw materials:

cyproterone acetate

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