(S) FTY720 Phosphate

Base Information

• Chemical Name: (S) FTY720 Phosphate
• CAS No.: 402616-26-6
• Molecular Formula: C19H34NO5P
• Molecular Weight: 387.456
• UNII: 92YDM6122J
• ChEMBL ID: CHEMBL366208
• DSSTox Substance ID: DTXSID801127241
• Nikkaji Number: J1.990.840B
• Wikidata: Q27088789
• Mol file: 402616-26-6.mol

Synonyms:2-amino-2-(2-(4-octylphenyl)ethyl)-1,3-propanediol monodihydrogen phosphate ester;FTY 720P;FTY-720P;FTY720 phosphate;FTY720-P;FTY720P

Chemical Property of (S) FTY720 Phosphate

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 184-186oC
• Boiling Point: 584.237oC at 760 mmHg
• PKA: 1.73±0.10(Predicted)
• Flash Point: 307.136oC
• PSA: 122.82000
• Density: 1.173g/cm3
• LogP: 4.02160
• Storage Temp.: -20°C Freezer
• Solubility.: DMSO: soluble0.3mg/mL, clear (warmed)
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 14
• Exact Mass: 387.21746018
• Heavy Atom Count: 26
• Complexity: 409

Purity/Quality:

99% ^*data from raw suppliers

(S)FTY720Phosphate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCC1=CC=C(C=C1)CCC(CO)(COP(=O)(O)O)N
• Isomeric SMILES: CCCCCCCCC1=CC=C(C=C1)CC[C@](CO)(COP(=O)(O)O)N
• Uses: A sphingosine 1-phosphate receptor modular, ameliorates experimental autoimmune encephalomyelitis by inhibition of T cell infiltration. It is the active metabolite of FTY720-phosphate FTY720 is a sphingosine 1-phosphate receptor modular, ameliorates experimental autoimmune encephalomyelitis by inhibition of T cell infiltration. FTY720 Phosphate is the active metabolite of FTY720- phosphate. FTY720 is a sphingosine 1-phosphate receptor modular, ameliorates experimental autoimmune encephalomyelitis by inhibition of T cell infiltration. FTY720 Phosphate is the active metabolite of FTY720-phosphate.

Technology Process of (S) FTY720 Phosphate

There total 20 articles about (S) FTY720 Phosphate 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: 69.0%

(R)-N-[1-(dibenzylphosphoryloxy)methyl-1-(1-benzyloxy-1-methylethoxy)methyl-3-(4-octylphenyl)propyl]acetamide → (S)-fingolimod phosphate (402616-26-6)

Guidance literature:

(R)-N-[1-(dibenzylphosphoryloxy)methyl-1-(1-benzyloxy-1-methylethoxy)methyl-3-(4-octylphenyl)propyl]acetamide; With hydrogen; palladium on activated charcoal; In methanol; for 9h;

With sodium hydroxide; In methanol; for 10h; Heating;

DOI:10.1016/j.bmc.2004.10.008

Reference yield: 63.0%

[(S)-1-Benzyloxymethyl-1-(bis-benzyloxy-phosphoryloxymethyl)-3-(4-octyl-phenyl)-propyl]-carbamic acid benzyl ester → (S)-fingolimod phosphate (402616-26-6)

Guidance literature:

With trimethylsilyl iodide; In chloroform; at 20 ℃; for 16h;

DOI:10.1016/j.bmc.2004.07.020

Reference yield:

(R/S)-4-hydroxymethyl-4-[2-(4-octylphenyl)ethyl]oxazolidin-2-one (847672-61-1) → (S)-fingolimod phosphate (402616-26-6)

Guidance literature:

Multi-step reaction with 4 steps

1.1: tetrazole / CH₂Cl₂; tetrahydrofuran / 18 h / 20 °C

1.2: aq. H₂O₂ / CH₂Cl₂; tetrahydrofuran / 1.5 h / 20 °C

2.1: chiral HPLC

3.1: H₂ / Pd/C / methanol / 1.5 h / 20 °C

4.1: aq. LiOH / ethanol / 24 h / Heating

With 1H-tetrazole; lithium hydroxide; hydrogen; palladium on activated charcoal; In tetrahydrofuran; methanol; ethanol; dichloromethane;

DOI:10.1021/jm050242f

upstream raw materials:

(R/S)-4-hydroxymethyl-4-[2-(4-octylphenyl)ethyl]oxazolidin-2-one

(R/S)-4-[2-(4-octylphenyl)ethyl]-4-(3-oxo-1,5-dihydro-3λ⁵-benzo[e][1,3,2]dioxaphosphepin-3-yloxymethyl)oxazolidin-2-one

(S)-4-[2-(4-octylphenyl)ethyl]-4-(3-oxo-1,5-dihydro-3λ⁵-benzo[e][1,3,2]dioxaphosphepin-3-yloxymethyl)oxazolidin-2-one

fingolimod

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