Brexpiprazole Intermediate 1

Base Information

• Chemical Name: Brexpiprazole Intermediate 1
• CAS No.: 1191901-07-1
• Molecular Formula: C17H22N2O2S
• Molecular Weight: 318.43400
• Mol file: 1191901-07-1.mol

Synonyms:1-Piperazinecarboxylic acid, 4-benzo[b]thien-4-yl-, 1,1-dimethylethyl ester;

Chemical Property of Brexpiprazole Intermediate 1

Chemical Property:

• Boiling Point: 458.1±35.0 °C(Predicted)
• PKA: 0.20±0.70(Predicted)
• PSA: 61.02000
• Density: 1.208±0.06 g/cm3(Predicted)
• LogP: 3.96130

Purity/Quality:

98% ^*data from raw suppliers

tert-Butyl4-(benzo[b]thiophen-4-yl)piperazine-1-carboxylate 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Uses: Tert-butyl 4-(benzo[b]thiophen-4-yl)piperazine-1-carboxylate is an impuriity of Brexpiprazole(B677385). Brexpiprazole is a drug candidate useful in treatment and prevention of mental disorders including CNS disorders.

Technology Process of Brexpiprazole Intermediate 1

There total 14 articles about Brexpiprazole Intermediate 1 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: 96.0%

4-bromobenzo[b]thiophene (5118-13-8) + 1-t-Butoxycarbonylpiperazine (57260-71-6) → tert-butyl 4-(benzo[b]thiophen-4-yl)piperazine-1-carboxylate (1191901-07-1)

Guidance literature:

With cyclopentyl methyl ether; potassium tert-butylate; at 100 ℃; for 4h;

DOI:10.1039/d1cy00669j

Reference yield: 85.0%

4-(4-(tert-butoxycarbonyl)piperazin-1-yl)benzo[b]thiophene-2-carboxylic acid → tert-butyl 4-(benzo[b]thiophen-4-yl)piperazine-1-carboxylate (1191901-07-1) + 4-(benzo[b]thiophen-4-yl)piperazine-1-carbaldehyde

Guidance literature:

With copper(I) oxide; In N,N-dimethyl-formamide; at 140 ℃; for 15h; Inert atmosphere; Large scale;

DOI:10.1021/acs.oprd.5b00027

Reference yield: 70.0%

4-(4-(tert-butoxycarbonyl)piperazin-1-yl)benzo[b]thiophene-2-carboxylic acid → tert-butyl 4-(benzo[b]thiophen-4-yl)piperazine-1-carboxylate (1191901-07-1)

Guidance literature:

With quinoline; copper(I) oxide; at 140 ℃; Reagent/catalyst; Temperature;

upstream raw materials:

1-t-Butoxycarbonylpiperazine

tert-butyl 4-(3-chloro-2-formylphenyl)piperazine-1-carboxylate

2-chloro-6-fluorobenzaldehyde

4-chlorobenzothiophene

Downstream raw materials:

Brexpiprazole

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