268557-49-9

Basic information

• Product Name: 2-(Acetylamino)-2-[2-(4-octylphenyl)-2-oxoethyl]-propanedioic acid 1,3-diethyl ester
• Synonyms: 2-(Acetylamino)-2-[2-(4-octylphenyl)-2-oxoethyl]-propanedioic acid 1,3-diethyl ester;Fingolimod Impurity 5;Propanedioic acid, (acetylamino)[2-(4-octylphenyl)-2-oxoethyl]-, diethylester;Diethyl 2-Acetamido-2-[2-(4-octylphenyl)-2-oxo-ethyl]malonate
• CAS NO: 268557-49-9
• Molecular Formula: C₂₅H₃₇NO₆
• Molecular Weight: 447.56438
• Mol File: 268557-49-9.mol
• Article Data: 8

Chemical Properties

• Boiling Point: 607.6±55.0 °C(Predicted)
• Appearance: /
• Density: 1.080±0.06 g/cm3 (20 ºC 760 Torr)
• PKA: 11.50±0.46(Predicted)
• CAS DataBase Reference: 2-(Acetylamino)-2-[2-(4-octylphenyl)-2-oxoethyl]-propanedioic acid 1,3-diethyl ester(CAS DataBase Reference)
• NIST Chemistry Reference: 2-(Acetylamino)-2-[2-(4-octylphenyl)-2-oxoethyl]-propanedioic acid 1,3-diethyl ester(268557-49-9)
• EPA Substance Registry System: 2-(Acetylamino)-2-[2-(4-octylphenyl)-2-oxoethyl]-propanedioic acid 1,3-diethyl ester(268557-49-9)

Safety Data

• Hazardous Substances Data: 268557-49-9(Hazardous Substances Data)

Usage

Description

2-(Acetylamino)-2-[2-(4-octylphenyl)-2-oxoethyl]-propanedioic acid 1,3-diethyl ester is a complex organic compound with a unique chemical structure. It is characterized by its acetylamino and diethyl ester functional groups, as well as its octylphenyl and oxoethyl moieties. This molecule is known for its potential applications in various industries due to its versatile chemical properties.

Uses

Used in Pharmaceutical Industry:
2-(Acetylamino)-2-[2-(4-octylphenyl)-2-oxoethyl]-propanedioic acid 1,3-diethyl ester is used as a reactant for the preparation of immunosuppressive agents, specifically FRY-720 (F805000). Its unique structure allows it to play a crucial role in the synthesis of these agents, which are essential for managing the immune response in various medical conditions.
The compound's ability to be used in the production of immunosuppressive agents highlights its potential in the pharmaceutical industry, where it can contribute to the development of new drugs and therapies for a range of health issues. Its specific application in the synthesis of FRY-720 (F805000) demonstrates its importance in the field of immunosuppression, which is a critical area of research and treatment for conditions such as autoimmune diseases and organ transplantation.

Upstream product

• 64068-76-4 α-bromomethyl p(n-octyl)phenyl cetone 
• 1068-90-2 2-acetylaminomalonic acid diethyl ester 
• 2189-60-8 Octylbenzene 
• 141-52-6 sodium ethanolate 
• 13433-00-6 diethyl aminomalonate hydrochloride 
• 10541-56-7 4-n-octylacetophenone 
• 111-64-8 n-octanoic acid chloride 
• 71-43-2 benzene 
• 1674-37-9 n-octanophenone 

Downstream Products

• 162358-08-9 diethyl 2-acetamido-2-[2-(4-octylphenyl)ethyl]malonate 
• 949014-01-1 [1-(di-tert-butoxy-phosphoryloxymethyl)-3-(4-octyl-phenyl)-propyl]-carbamic acid tert-butyl ester 
• 949081-33-8 [1-(di-tert-butoxy-thiophosphoryloxymethyl)-3-(4-octyl-phenyl)-propyl]-carbamic acid tert-butyl ester 
• 177260-59-2 2-amino-4-(4-octylphenyl)butanol 
• 596820-24-5 [1-hydroxymethyl-3-(4-octyl-phenyl)-propyl]-carbamic acid tert-butyl ester 
• 249289-10-9 N-(1-hydroxy-2-(hydroxymethyl)-4-(4-octylphenyl) butan-2-yl) acetamide 
• 162359-55-9 fingolimod 
• 162361-49-1 3-amino-3-(hydroxymethyl)-1-(4-octylphenyl)butane-1,4-diol 
• 1620230-20-7 N-[1,1-bis(hydroxymethyl)-3chloro-(4-octylphenyl)propyl]acetamide 
• 1620230-21-8 N-[1,1-bis(hydroxymethyl)-3-(4-octylphenyl)allyl]acetamide 
• 1620230-22-9 2-amino-2-[2-(4-octylphenyl)vinyl]propane-1,3-diol 

Relevant articles and documents

Synthesis and evaluation of fluorinated fingolimod (FTY720) analogues for sphingosine-1-phosphate receptor molecular imaging by positron emission tomography

Sphingosine-1-phosphate (S1P) is a lysophospholipid that evokes a variety of biological responses via stimulation of a set of cognate G-protein coupled receptors (GPCRs): S1P1-S1P5. S1P and its receptors (S1PRs) play important roles in the immune, cardiovascular, and central nervous systems and have also been implicated in carcinogenesis. Recently, the S1P analogue Fingolimod (FTY720) has been approved for the treatment of patients with relapsing multiple sclerosis. This work presents the synthesis of various fluorinated structural analogues of FTY720, their in vitro and in vivo biological testing, and their development and application as [18F]radiotracers for the study of S1PR biodistribution and imaging in mice using small-animal positron emission tomography (PET).

INTERMEDIATES AND PROCESS FOR THE PREPARATION OF HIGH PURITY FINGOLIMOD HYDROCHLORIDE

The present invention relates to a simple and commercially feasible preparation of Fingolimod hydrochloride with high purity of greater than 99.9%. The.present invention also provides novel intermediates for the preparation of Fingolimod Hydrochloride of Formula 1.

Synthesis, stability, and implications of phosphothioate agonists of sphingosine-1-phosphate receptors

Phosphothioates may provide metabolic stability when compared to their phosphate counterparts, while retaining the potency and efficacy as agonists at sphingosine-1-phosphate (S1P) G-protein coupled receptors. Unlike their phosphate precursors, phosphothi