N-[2,2-DiMethyl-5-[2-(4-octylphenyl)ethyl]-1,3-dioxan-5-yl]carbaMic acid 1,1-diMethylethyl ester

Base Information

• Chemical Name: N-[2,2-DiMethyl-5-[2-(4-octylphenyl)ethyl]-1,3-dioxan-5-yl]carbaMic acid 1,1-diMethylethyl ester
• CAS No.: 885605-36-7
• Molecular Formula: C27H45NO4
• Molecular Weight: 447.659
• Mol file: 885605-36-7.mol

Synonyms:N-[2,2-DiMethyl-5-[2-(4-octylphenyl)ethyl]-1,3-dioxan-5-yl]carbaMic acid 1,1-diMethylethyl ester

Chemical Property of N-[2,2-DiMethyl-5-[2-(4-octylphenyl)ethyl]-1,3-dioxan-5-yl]carbaMic acid 1,1-diMethylethyl ester

Chemical Property:

• Melting Point: 63℃
• PSA: 56.79000
• LogP: 6.95950

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

Technology Process of N-[2,2-DiMethyl-5-[2-(4-octylphenyl)ethyl]-1,3-dioxan-5-yl]carbaMic acid 1,1-diMethylethyl ester

There total 40 articles about N-[2,2-DiMethyl-5-[2-(4-octylphenyl)ethyl]-1,3-dioxan-5-yl]carbaMic acid 1,1-diMethylethyl 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%

tert-butyl 2,2-dimethyl-5-[(4-octylphenyl)ethynyl]-1,3-dioxan-5-ylcarbamate (885605-35-6) → 5-(tert-butyloxycarbonylamino)-2,2-dimethyl-5-(4-octylphenethyl)-1,3-dioxane (885605-36-7)

Guidance literature:

With hydrogen; palladium on activated charcoal; In benzene; at 20 ℃; for 5h; under 760 Torr;

DOI:10.1055/s-2006-926342

Reference yield: 98.0%

tert-butyl 6,6-dimethyl-5,7-dioxa-1-azaspiro[2.5]octane-1-carboxylate (1033408-70-6) + 1-chloromethyl-4-n-octylbenzene (40016-26-0) → 5-(tert-butyloxycarbonylamino)-2,2-dimethyl-5-(4-octylphenethyl)-1,3-dioxane (885605-36-7)

Guidance literature:

1-chloromethyl-4-n-octylbenzene; With magnesium; ethylene dibromide; In 2-methyltetrahydrofuran; at 5 - 20 ℃; for 1.5h; Inert atmosphere;

tert-butyl 6,6-dimethyl-5,7-dioxa-1-azaspiro[2.5]octane-1-carboxylate; With tetrakis(acetonitrile)copper(I)tetrafluoroborate; In 2-methyltetrahydrofuran; at -40 - -20 ℃; Temperature; Solvent; Reagent/catalyst; Schlenk technique; Sealed tube; Inert atmosphere;

DOI:10.1021/acs.oprd.1c00248

Reference yield: 90.0%

tert-butyl [2,2-dimethyl-5-(4-octanoylphenethyl)-1,3-dioxan-5-yl]carbamate (1004539-31-4) → 5-(tert-butyloxycarbonylamino)-2,2-dimethyl-5-(4-octylphenethyl)-1,3-dioxane (885605-36-7)

Guidance literature:

tert-butyl [2,2-dimethyl-5-(4-octanoylphenethyl)-1,3-dioxan-5-yl]carbamate; With sodium tetrahydroborate; In methanol; at 0 - 10 ℃; for 2h;

With hydrogen; acetic acid; palladium on activated charcoal; In ethyl acetate; at 20 ℃; for 24h; Further stages.;

DOI:10.1055/s-2007-990961

upstream raw materials:

tert-butyl 2,2-dimethyl-5-[(4-octylphenyl)ethynyl]-1,3-dioxan-5-ylcarbamate

(E)-tert-butyl [2,2-dimethyl-5-(4-octanoylstyryl)-1,3-dioxan-5-yl]carbamate

tert-butyl [2,2-dimethyl-5-(4-octanoylphenethyl)-1,3-dioxan-5-yl]carbamate

4-(bromomethyl)-N-methoxy-N-methylbenzamide

Downstream raw materials:

fingolimod