Dtxcid7028691

Base Information

• Chemical Name: Dtxcid7028691
• CAS No.: 337-03-1
• Molecular Formula: C21H29FO4
• Molecular Weight: 364.457
• DSSTox Substance ID: DTXSID0048765
• ChEMBL ID: CHEMBL3183078
• Mol file: 337-03-1.mol

Synonyms:DTXSID0048765;NCGC00183865-01;CHEMBL3183078;DTXCID7028691;Tox21_113230;CAS-337-03-1

Chemical Property of Dtxcid7028691

Chemical Property:

• Vapor Pressure: 4.26E-13mmHg at 25°C
• Melting Point: 275-277 °C
• Refractive Index: 1.565
• Boiling Point: 522.422 °C at 760 mmHg
• PKA: 12.51±0.70(Predicted)
• Flash Point: 269.751 °C
• PSA: 74.60000
• Density: 1.262 g/cm³
• LogP: 2.90130
• Storage Temp.: -20°C Freezer, Under inert atmosphere
• Solubility.: Dioxane (Slightly), DMSO (Slightly), Methanol (Slightly)
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 364.20498756
• Heavy Atom Count: 26
• Complexity: 717

Purity/Quality:

99% ^*data from raw suppliers

Flugestone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)C1(CCC2C1(CC(C3(C2CCC4=CC(=O)CCC43C)F)O)C)O
• Isomeric SMILES: CC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H](C3([C@H]2CCC4=CC(=O)CC[C@@]43C)F)O)C)O
• Uses: Flugestone is a progestogen and is used as intravaginal sponges/equine chorionic gonadotropins.

Technology Process of Dtxcid7028691

There total 5 articles about Dtxcid7028691 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: 77.8%

21-O-methylsulfonyl-9a-fluorocortisone (382-65-0) → 9-fluoro-11β,17-dihydroxy-pregn-4-ene-3,20-dione (337-03-1)

Guidance literature:

With sodium dithionite; sodium iodide; In ethanol; water; at 80 - 85 ℃; Temperature;

Reference yield:

9,11β-epoxy-17-hydroxy-9β-pregn-4-ene-3,20-dione (2287-53-8) → 9-fluoro-11β,17-dihydroxy-pregn-4-ene-3,20-dione (337-03-1)

Guidance literature:

With hydrogen fluoride;

DOI:10.1021/ja01609a100

Reference yield:

9-bromo-11β,17-dihydroxy-pregn-4-ene-3,20-dione (102445-69-2) → 9-fluoro-11β,17-dihydroxy-pregn-4-ene-3,20-dione (337-03-1)

Guidance literature:

Multi-step reaction with 2 steps

1: ethanol; potassium acetate

2: HF

With ethanol; hydrogen fluoride; potassium acetate;

DOI:10.1021/ja01609a100

upstream raw materials:

9,11β-epoxy-17-hydroxy-9β-pregn-4-ene-3,20-dione

9-bromo-11β,17-dihydroxy-pregn-4-ene-3,20-dione

Fludrocortisone

21-O-methylsulfonyl-9a-fluorocortisone

Downstream raw materials:

fluorogestone acetate

Refernces