21-Hydroxypregna-1,4-diene-3,20-dione

Base Information

• Chemical Name: 21-Hydroxypregna-1,4-diene-3,20-dione
• CAS No.: 5508-55-4
• Molecular Formula: C₂₁H₂₈O₃
• Molecular Weight: 328.452
• NSC Number: 19978
• DSSTox Substance ID: DTXSID00970436
• ChEMBL ID: CHEMBL1725887
• Mol file: 5508-55-4.mol

Synonyms:21-hydroxypregna-1,4-diene-3,20-dione;MLS002638718;5508-55-4;NSC19978;CHEMBL1725887;DTXSID00970436;HMS3086H17;NSC-19978;AKOS024342078;SMR001548188

Chemical Property of 21-Hydroxypregna-1,4-diene-3,20-dione

Chemical Property:

• Vapor Pressure: 1.08E-11mmHg at 25°C
• Boiling Point: 490.8°C at 760 mmHg
• Flash Point: 264.7°C
• Density: 1.17g/cm³
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 328.20384475
• Heavy Atom Count: 24
• Complexity: 646

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC12CCC3C(C1CCC2C(=O)CO)CCC4=CC(=O)C=CC34C

Technology Process of 21-Hydroxypregna-1,4-diene-3,20-dione

There total 7 articles about 21-Hydroxypregna-1,4-diene-3,20-dione 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: 42.0%

21-Hydroxyprogesterone (64-85-7) → (+)-21-hydroxy-3,20-dioxo-pregna-1,4-diene (5508-55-4)

Guidance literature:

In ethanol; water; at 24 - 26 ℃; for 48h; Penicillium decumbens ATCC 10436;

DOI:10.1016/0039-128X(95)00071-W

Reference yield:

21-Hydroxyprogesterone (64-85-7) → (+)-21-hydroxy-3,20-dioxo-pregna-1,4-diene (5508-55-4) + 9α,21-dihydroxyprogesterone (640-39-1)

Guidance literature:

With CYP₂₆₀B₁ from Sorangium cellulosum So ce56; for 24h; Reagent/catalyst; Kinetics; Enzymatic reaction;

DOI:10.1016/j.steroids.2017.08.006

Reference yield:

3,20-dioxo-pregna-1,4-dien-21-yl acetate (1171-90-0) → (+)-21-hydroxy-3,20-dioxo-pregna-1,4-diene (5508-55-4)

Guidance literature:

With potassium hydrogencarbonate;

DOI:10.1021/ja01608a036

upstream raw materials:

pregna-1,4-diene-3,20-dione

21-Hydroxyprogesterone

3,20-dioxo-pregna-1,4-dien-21-yl acetate

progesterone