Estrone acetate

Base Information

• Chemical Name: Estrone acetate
• CAS No.: 901-93-9
• Molecular Formula: C20H24 O3
• Molecular Weight: 312.409
• European Community (EC) Number: 635-858-0
• UNII: 4L6USG266B
• DSSTox Substance ID: DTXSID801009160
• Nikkaji Number: J462.285E
• Wikipedia: Estrone_acetate
• Wikidata: Q27259970
• ChEMBL ID: CHEMBL1627997
• Mol file: 901-93-9.mol

Synonyms:acetoxyestrone;estrone acetate

Chemical Property of Estrone acetate

Chemical Property:

• Vapor Pressure: 1.94E-08mmHg at 25°C
• Melting Point: 125-127°
• Boiling Point: 454.2°Cat760mmHg
• Flash Point: 199.4°C
• PSA: 43.37000
• Density: 1.151g/cm³
• LogP: 4.03710
• Storage Temp.: -20°C Freezer, Under inert atmosphere
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 312.17254462
• Heavy Atom Count: 23
• Complexity: 513

Purity/Quality:

98%Min ^*data from raw suppliers

Estrone3-Acetate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T
• Hazard Codes: T
• Statements: 23/24/25-36/37/38-40
• Safety Statements: 22-26-36/37/39-45

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(=O)OC1=CC2=C(C=C1)C3CCC4(C(C3CC2)CCC4=O)C
• Isomeric SMILES: CC(=O)OC1=CC2=C(C=C1)[C@H]3CC[C@]4([C@H]([C@@H]3CC2)CCC4=O)C
• Uses: Estrone 3-Acetate is an irreversible inhibitor of human steroid sulfatase (STS) or a potent inactivator of STS

Technology Process of Estrone acetate

There total 25 articles about Estrone 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: 99.0%

Isopropenyl acetate (108-22-5) + Estrone (53-16-7) → estrone acetate (901-93-9)

Guidance literature:

With iron(III) trifluoromethanesulfonate; at 20 ℃; for 5h; Schlenk technique;

DOI:10.1039/c8gc00037a

Reference yield: 98.0%

Estrone (53-16-7) + acetic anhydride (108-24-7) → estrone acetate (901-93-9)

Guidance literature:

With pyridine; at 20 ℃; for 16h; Cooling with ice;

Reference yield: 97.0%

Estrone (53-16-7) → estrone acetate (901-93-9)

Guidance literature:

With pyridine; acetic anhydride;

upstream raw materials:

estrone

acetic anhydride

Estrone

estradiol 3-acetate

Downstream raw materials:

17-methyl-estra-1,3,5(10)-triene-3,17α-diol

16-Oxo-oestradiol-(17β)

16α-Hydroxy-oestron

16α-bromoestrone

Refernces

• 1、 Siddiqui, Abdul U.,Satyanarayana, Yennam,Ahmed, Iqbal,Siddiqui, Abdul H.. "Heterocyclic steroids: Synthesis of steroidal selena, tellura, and thia lactones of estrane series". . p. 302 - 304. Retrieved 1996.
• 2、 -. "MANGANESE (III) CATALYZED C--H AMINATIONS". Paragraph 0635; 0769-0770. . Retrieved 2019/04/25.
• 3、 Nielsen, Christian D.-T.,White, Andrew J. P.,Sale, David,Bures, Jordi,Spivey, Alan C.. "Hydroarylation of Alkenes by Protonation/Friedel-Crafts Trapping: HFIP-Mediated Access to Per-aryl Quaternary Stereocenters". . p. 14965 - 14973. Retrieved 2019/11/13.