170017-73-9

Basic information

• Product Name: 1-TERT-BUTOXYCARBONYL-4-(2-NITROPHENYL)PIPERAZINE
• Synonyms: TERT-BUTYL 4-(2-NITROPHENYL)PIPERAZINE-1-CARBOXYLATE;1-TERT-BUTOXYCARBONYL-4-(2-NITROPHENYL)PIPERAZINE;1-Boc-4-(2-nitrophenyl)piperazine
• CAS NO: 170017-73-9
• Molecular Formula: C₁₅H₂₁N₃O₄
• Molecular Weight: 307.34
• Mol File: 170017-73-9.mol

Chemical Properties

• Boiling Point: 436.457°C at 760 mmHg
• Flash Point: 217.762°C
• Appearance: /Solid
• Density: 1.221g/cm³
• Vapor Pressure: 0mmHg at 25°C
• Refractive Index: 1.56
• PKA: 1.28±0.10(Predicted)
• CAS DataBase Reference: 1-TERT-BUTOXYCARBONYL-4-(2-NITROPHENYL)PIPERAZINE(CAS DataBase Reference)
• NIST Chemistry Reference: 1-TERT-BUTOXYCARBONYL-4-(2-NITROPHENYL)PIPERAZINE(170017-73-9)
• EPA Substance Registry System: 1-TERT-BUTOXYCARBONYL-4-(2-NITROPHENYL)PIPERAZINE(170017-73-9)

Safety Data

• Hazardous Substances Data: 170017-73-9(Hazardous Substances Data)

Usage

Uses

Used in Pharmaceutical Research:
1-TERT-BUTOXYCARBONYL-4-(2-NITROPHENYL)PIPERAZINE is used as a key intermediate in the synthesis of various pharmaceuticals, particularly those designed to modulate neurotransmitter function in the central nervous system. Its unique structure allows for the creation of compounds that can potentially treat neurological disorders and mental health conditions.
Used in Organic Synthesis:
In the field of organic synthesis, 1-TERT-BUTOXYCARBONYL-4-(2-NITROPHENYL)PIPERAZINE is used as a building block for the creation of complex organic molecules. Its Boc protecting group and nitrophenyl substitution provide a foundation for further chemical reactions, facilitating the synthesis of a wide range of organic compounds.
Used in Anticancer Agents Development:
1-TERT-BUTOXYCARBONYL-4-(2-NITROPHENYL)PIPERAZINE is used as a precursor in the development of potential anti-cancer agents. Its chemical properties allow for the design of molecules that can target and inhibit the growth of cancer cells, offering new avenues for cancer treatment and therapy.
Used in Antimicrobial Agents Synthesis:
In the realm of antimicrobial research, 1-TERT-BUTOXYCARBONYL-4-(2-NITROPHENYL)PIPERAZINE is utilized in the synthesis of new antimicrobial agents. Its structural features enable the development of compounds capable of combating resistant bacterial strains, contributing to the fight against antibiotic resistance.
Used in Drug Discovery:
1-TERT-BUTOXYCARBONYL-4-(2-NITROPHENYL)PIPERAZINE is used as a valuable tool in drug discovery, providing a stable and easily handled compound for the exploration of new drug candidates. Its presence in the synthesis process can lead to the identification of novel therapeutic agents with improved efficacy and safety profiles.

InChI:InChI=1/C15H21N3O4/c1-15(2,3)22-14(19)17-10-8-16(9-11-17)12-6-4-5-7-13(12)18(20)21/h4-7H,8-11H2,1-3H3

Upstream product

• 1493-27-2 ortho-nitrofluorobenzene 
• 24424-99-5 di-tert-butyl dicarbonate 
• 59084-06-9 1-(2-nitrophenyl)piperazine 
• 88-73-3 2-Chloronitrobenzene 
• 57260-71-6 1-t-Butoxycarbonylpiperazine 

Downstream Products

• 497963-90-3 4-[3-(3-chloro-phenylsulfanyl)-1H-indol-7-yl]-piperazine-1-carboxylic acid tert-butyl ester 
• 497963-89-0 4-[3-(3-chloro-benzenesulfonyl)-1H-indol-7-yl]-piperazine-1-carboxylic acid tert-butyl ester 
• 497963-91-4 4-[3-(3-chloro-benzenesulfonyl)-1-methyl-1H-indol-7-yl]-piperazine-1-carboxylic acid tert-butyl ester 
• 960203-42-3 4-[2-(2,4-dimethylphenylsulfanyl)phenyl]piperazine-1-carboxylic acid tert-butyl ester 
• 494773-35-2 4-(2-bromophenyl)piperazine-1-carboxylic acid tert-butyl ester 
• 338949-39-6 tert-butyl 1,2,4a,4-tetrahydro-4H,6H-pyrazino[1,2-a]quinoxaline-3-carboxylate 

Relevant articles and documents

Synthesis and structure-activity relationships of new 2-phenoxybenzamides with antiplasmodial activity

The 2-phenoxybenzamide 1 from the Medicines for Malaria Venture Malaria Box Project has shown promising multi-stage activity against different strains of P. falciparum. It was successfully synthesized via a retrosynthetic approach. Subsequently, twenty-one new derivatives were prepared and tested for their in vitro activity against blood stages of the NF54 strain of P. falciparum. Several insights into structure-activity relationships were revealed. The antiplasmodial activity and cytotoxicity of compounds strongly depended on the substitution pattern of the anilino partial structure as well as on the size of substituents. The diaryl ether partial structure had further impacts on the activity. Additionally, several physicochemical and pharmacokinetic parameters were calculated (log P, log D7.4 and ligand efficiency) or determined experimentally (passive permeability and CYP3A4 inhibition). The tert-butyl-4-{4-[2-(4-fluorophenoxy)-3-(trifluoromethyl)benzamido]phenyl}piperazine-1-carboxylate possesses high antiplasmodial activity against P. falciparum NF54 (PfNF54 IC50 = 0.2690 μM) and very low cytotoxicity (L-6 cells IC50 = 124.0 μM) resulting in an excellent selectivity index of 460. Compared to the lead structure 1 the antiplasmodial activity was improved as well as the physicochemical and some pharmacokinetic parameters.

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