[1,1-Bis(hydroxymethyl)-3-(4-octylphenyl)propyl]carbamic acid Phenylmethyl Ester

Base Information

• Chemical Name: [1,1-Bis(hydroxymethyl)-3-(4-octylphenyl)propyl]carbamic acid Phenylmethyl Ester
• CAS No.: 402616-41-5
• Molecular Formula: C27H39NO4
• Molecular Weight: 441.611
• DSSTox Substance ID: DTXSID50461809
• Nikkaji Number: J2.199.219D
• Wikidata: Q82286228
• Mol file: 402616-41-5.mol

Synonyms:402616-41-5;[1,1-Bis(hydroxymethyl)-3-(4-octylphenyl)propyl]carbamic acid Phenylmethyl Ester;2-(Benzyloxycarbonyl)amino-2-[2-(4-octylphenyl)ethyl]-1,3-propanediol;Benzyl N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylphenyl)butan-2-yl]carbamate;cbz-fty720;Benzyl (1-hydroxy-2-(hydroxymethyl)-4-(4-octylphenyl)butan-2-yl)carbamate;Benzyl [1-hydroxy-2-(hydroxymethyl)-4-(4-octylphenyl)butan-2-yl]carbamate;WHZSMGMWROULJR-UHFFFAOYSA-N;2-(BENZYLOXYCARBONYL)AMINO-2-[2-(4-OCTYLPHENYL)-ETHYL]PROPANE-1,3-DIOL;SCHEMBL6130110;DTXSID50461809;AKOS030255488;[1,1-Bis-(hydroxymethyl)-3-(4-octylphenyl)propyl]carbamic acid phenylmethyl ester;FT-0663298;2-Benzyloxycarbonylamino-2-hydroxymethyl-4-(4-(octyl)phenyl)butanol

Chemical Property of [1,1-Bis(hydroxymethyl)-3-(4-octylphenyl)propyl]carbamic acid Phenylmethyl Ester

Chemical Property:

• Vapor Pressure: 1.8E-16mmHg at 25°C
• Boiling Point: 624.7oC at 760 mmHg
• Flash Point: 331.6oC
• PSA: 78.79000
• Density: 1.091g/cm3
• LogP: 5.56290
• Solubility.: Chloroform (hot), Dichloromethane, DMSO
• XLogP3: 6.3
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 16
• Exact Mass: 441.28790873
• Heavy Atom Count: 32
• Complexity: 480

Purity/Quality:

97% ^*data from raw suppliers

[1,1-Bis(hydroxymethyl)-3-(4-octylphenyl)propyl]carbamicacidPhenylmethylEster ^*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)(CO)NC(=O)OCC2=CC=CC=C2
• Uses: A FTY720 derivative

Technology Process of [1,1-Bis(hydroxymethyl)-3-(4-octylphenyl)propyl]carbamic acid Phenylmethyl Ester

There total 2 articles about [1,1-Bis(hydroxymethyl)-3-(4-octylphenyl)propyl]carbamic acid Phenylmethyl Ester 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%

benzyl chloroformate (501-53-1,94274-21-2) + fingolimod hydrochloride → 2-(benzyloxycarbonyl)amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol (402616-41-5)

Guidance literature:

With sodium hydrogencarbonate; In chloroform; at 20 ℃; for 18h;

DOI:10.1016/j.bmc.2004.10.008

Reference yield:

benzyl chloroformate (501-53-1,94274-21-2) + fingolimod (162359-55-9) → 2-(benzyloxycarbonyl)amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol (402616-41-5)

Guidance literature:

With potassium hydrogencarbonate; In water; ethyl acetate; at 20 ℃; for 2h;

DOI:10.1016/j.bmc.2004.07.020

Reference yield: 99.0%

2-(benzyloxycarbonyl)amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol (402616-41-5) + benzyl vinyl carbonate (113150-67-7) → (R)-2-(benzyloxycarbonyl)amino-2-(benzyloxycarbonyloxy)methyl-4-(4-octylphenyl)butanol

Guidance literature:

With immobilized lipase; In tetrahydrofuran; at 20 ℃; for 16h;

DOI:10.1016/j.bmc.2004.10.008

upstream raw materials:

benzyl chloroformate

fingolimod

Downstream raw materials:

2-phenyl-4-(benzyloxycarbonylamino)-4-(4-(octyl)phenyl)-1,3-dioxane

(+/-)-2-benzyloxycarbonylamino-2-benzyloxymethyl-4-(4-(octyl)phenyl)butanol

FTY 520P

5-benzyloxycarbonylamino-2-chloro-5-[2-(4-octylphenyl)ethyl]-2-oxo-2λ5-1,3,2-dioxaphosphinane