Elsibucol

Base Information

• Chemical Name: Elsibucol
• CAS No.: 216167-95-2
• Molecular Formula: C35H54 O4 S2
• Molecular Weight: 602.943
• UNII: O7T92N1Y8T
• DSSTox Substance ID: DTXSID30176005
• Wikidata: Q27285450
• NCI Thesaurus Code: C72754
• ChEMBL ID: CHEMBL2107336
• Mol file: 216167-95-2.mol

Synonyms:(4,2,6-di-tert-butyl-4-(1-(3,5-di-tert-butyl-4-hydroxy-phenylsulfanyl)-1-methyl-ethylsulfanyl)-phenoxy-butyric acid);AGI-1096;elsibucol

Chemical Property of Elsibucol

Chemical Property:

• PSA: 117.36000
• LogP: 10.44630
• XLogP3: 11.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 13
• Exact Mass: 602.34635255
• Heavy Atom Count: 41
• Complexity: 794

Purity/Quality:

97% ^*data from raw suppliers

AGI-1096 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)SC(C)(C)SC2=CC(=C(C(=C2)C(C)(C)C)OCCCC(=O)O)C(C)(C)C
• Uses: Prevention of solid organ transplant rejection.

Technology Process of Elsibucol

There total 4 articles about Elsibucol 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:

C37H58O4S2 → butanoic acid, 4-[4-[[1-[[3,5-bis(1,1-dimethylethyl)4-hydroxyphenyl]thio]-1-methylethyl]-thio]-2,6-bis(1,1-dimethylethyl)phenoxy] (216167-95-2)

Guidance literature:

C₃₇H₅₈O₄S₂; With potassium hydroxide; water; at 0 ℃; for 16h;

With phosphoric acid; In water;

Reference yield:

(4,4'-isopropylidenedithio)bis[2,6-di-tert-butylphenol] (23288-49-5) → butanoic acid, 4-[4-[[1-[[3,5-bis(1,1-dimethylethyl)4-hydroxyphenyl]thio]-1-methylethyl]-thio]-2,6-bis(1,1-dimethylethyl)phenoxy] (216167-95-2)

Guidance literature:

Multi-step reaction with 2 steps

1: KF/Al₂O₃ / dimethylformamide

2: aq. LiOH / tetrahydrofuran; methanol

With lithium hydroxide; aluminum oxide; potassium fluoride; In tetrahydrofuran; methanol; N,N-dimethyl-formamide;

DOI:10.1021/jm049685u

Reference yield:

lithium hydroxide monohydrate + methyl 4-chlorobutyrate (3153-37-5) + (4,4'-isopropylidenedithio)bis[2,6-di-tert-butylphenol] (23288-49-5) + methyl 4-[4-[[1-[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]thio]-1-methylethyl]thio]-2,6-bis(1,1-dimethylethyl)phenoxy]butyrate (216168-59-1) → butanoic acid, 4-[4-[[1-[[3,5-bis(1,1-dimethylethyl)4-hydroxyphenyl]thio]-1-methylethyl]-thio]-2,6-bis(1,1-dimethylethyl)phenoxy] (216167-95-2)

Guidance literature:

In tetrahydrofuran; methanol; dichloromethane; N,N-dimethyl-formamide;

upstream raw materials:

methyl 4-[4-[[1-[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]thio]-1-methylethyl]thio]-2,6-bis(1,1-dimethylethyl)phenoxy]butyrate

(4,4'-isopropylidenedithio)bis[2,6-di-tert-butylphenol]

methyl 4-chlorobutyrate

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