4-Fluoroestradiol

Base Information

• Chemical Name: 4-Fluoroestradiol
• CAS No.: 1881-37-4
• Molecular Formula: C₁₈H₂₃FO₂
• Molecular Weight: 290.378
• DSSTox Substance ID: DTXSID20940297
• Nikkaji Number: J79.384A
• Wikipedia: 4-Fluoroestradiol
• ChEMBL ID: CHEMBL1627337
• Mol file: 1881-37-4.mol

Synonyms:4-fluoro-17 beta-estradiol;4-fluoroestradiol;4-fluoroestradiol, (17beta)-isomer, 18F-labeled

Chemical Property of 4-Fluoroestradiol

Chemical Property:

• Vapor Pressure: 4.7E-08mmHg at 25°C
• Melting Point: 190.25°C
• Boiling Point: 427.1°Cat760mmHg
• Flash Point: 212.1°C
• PSA: 40.46000
• Density: 1.225g/cm³
• LogP: 3.74830
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 290.16820813
• Heavy Atom Count: 21
• Complexity: 414

Purity/Quality:

99% ^*data from raw suppliers

1,3,5(10)-ESTRATRIEN-4-FLUORO-3,17BETA-DIOL 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4F)O
• Isomeric SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4F)O

Technology Process of 4-Fluoroestradiol

There total 11 articles about 4-Fluoroestradiol 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: 88.0%

estradiol (1093411-48-3) → 2-fluoro-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (16205-32-6) + 4-fluoro-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (1881-37-4)

Guidance literature:

With Selectfluor; In methanol; at 20 ℃; for 0.5h;

DOI:10.1016/j.jfluchem.2007.11.006

Reference yield: 63.0%

estradiol (50-28-2) → 10α-fluoro-8a-estra-1,4-diene-17β-ol-3-one + 10β-Fluoro-3-oxo-1,4-estradien-17β-ol (1427-61-8) + 4-Fluoroestradiol (1881-37-4) + 2-Fluoroestradiol (16205-32-6)

Guidance literature:

With Selectfluor; In methanol; at 20 ℃; for 1h; regioselective reaction; Ionic liquid;

DOI:10.1016/j.jfluchem.2014.09.030

Reference yield: 20.0%

estradiol (50-28-2) → 4-Fluoroestradiol (1881-37-4) + 2-Fluoroestradiol (16205-32-6)

Guidance literature:

With caesium fluoroxysulphate; boron trifluoride diethyl etherate; In acetonitrile; for 6h;

DOI:10.1021/jo00366a044

upstream raw materials:

estradiol

4-fluorooestrone

estradiol

4-fluoro-19-nortestosterone