Estrone sulfate

Base Information

• Chemical Name: Estrone sulfate
• CAS No.: 438-67-5
• Molecular Formula: C18H22 O5 S . Na
• Molecular Weight: 372.418
• European Community (EC) Number: 207-575-9,207-120-4
• UNII: QTL48N278K
• DSSTox Substance ID: DTXSID50891501
• Nikkaji Number: J5.782G
• Wikipedia: Estrone_sulfate
• Wikidata: Q5401864
• NCI Thesaurus Code: C1091
• Pharos Ligand ID: 72BG4HAW4379
• Metabolomics Workbench ID: 35301
• ChEMBL ID: CHEMBL494753
• Mol file: 438-67-5.mol

Synonyms:estrone sulfate;estrone sulfate, 14C-labeled;estrone sulfate, 16-(14)C-labeled;estrone sulfate, ammonium salt;estrone sulfate, potassium salt;estrone sulfate, sodium salt;estrone-3-sulfate;Evex;oestrone sulphate;potassium estrone sulfate;sodium estrone sulfate

Chemical Property of Estrone sulfate

Chemical Property:

• Melting Point: 173 ºC
• PSA: 91.88000
• Density: 1.349 g/cm³
• LogP: 4.03160
• Storage Temp.: −20°C
• Solubility.: DMSO (Slightly), Methanol (Slightly), Water (Slightly)
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 350.11879497
• Heavy Atom Count: 24
• Complexity: 624

Purity/Quality:

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

Estrone 3-sulfate sodium salt ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T
• Hazard Codes: T
• Statements: 45-36/37/38
• Safety Statements: 53-45-26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)O
• Isomeric SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)O
• Recent ClinicalTrials: Estrogen Priming to Increase the Efficacy of Adjuvant Chemotherapy in Operable Breast Cancer
• Recent EU Clinical Trials: A parallel-group, double-blind, randomized, placebo-controlled,
• Uses: Estrone 3-Sulfate SodiuM Salt is used in hormone replacement therapy. Estrogen used in hormone replacement therapy.

Technology Process of Estrone sulfate

There total 6 articles about Estrone sulfate 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: 98.0%

estrone neopentyl sulfate (878408-57-2) → estrone sulfate sodium salt (438-67-5)

Guidance literature:

With sodium azide; In N,N-dimethyl-formamide; at 70 ℃;

DOI:10.1021/ja056086j

Reference yield: 96.0%

estrone isobutyl sulfate → estrone sulfate sodium salt (438-67-5)

Guidance literature:

With sodium thiocyanide; triethylamine; In acetone; at 55 ℃; for 2h;

DOI:10.1021/ja056086j

Reference yield: 95.0%

C24H25NO7S → estrone sulfate sodium salt (438-67-5)

Guidance literature:

With methanol; sodium methylate; In dichloromethane; at 20 ℃; for 2h;

DOI:10.1002/anie.202007211

upstream raw materials:

Estrone

estrone neopentyl sulfate

3-(O-tert-butyl(dimethyl)silyl)estrone

Downstream raw materials:

Estrone

Refernces

• 1、 Simpson, Levi S.,Widlanski, Theodore S.. "A comprehensive approach to the synthesis of sulfate esters". . p. 1605 - 1610. Retrieved 2007/10/03.