1-(3-Nitrophenyl)piperazine

Base Information

• Chemical Name: 1-(3-Nitrophenyl)piperazine
• CAS No.: 54054-85-2
• Molecular Formula: C10H13N3O2
• Molecular Weight: 207.232
• Hs Code.: 2933599090
• UNII: T89TMR9UCV
• DSSTox Substance ID: DTXSID20375060
• Wikidata: Q72495675
• ChEMBL ID: CHEMBL267153
• Mol file: 54054-85-2.mol

Synonyms:1-(3-nitrophenyl)piperazine;54054-85-2;1-(3-Nitro-phenyl)-piperazine;1-(3-nitrophenyl)-piperazine;Piperazine, 1-(3-nitrophenyl)-;CHEMBL267153;MFCD03444407;3-nitrophenylpiperazine;T89TMR9UCV;D0ND2Y;n-(3-nitrophenyl)piperazine;1-(m-Nitrophenyl)piperazine;SCHEMBL519878;DTXSID20375060;LHHZRIYUOZPKSG-UHFFFAOYSA-N;STR06987;BDBM50017449;AKOS003587736;CS-W019388;SB37581;PD178923;SY104434;A7862;FT-0660276;EN300-41062;A876470;Z415659986

Chemical Property of 1-(3-Nitrophenyl)piperazine

Chemical Property:

• Vapor Pressure: 6.74E-06mmHg at 25°C
• Melting Point: 222-228 °C (decomp)
• Refractive Index: 1.578
• Boiling Point: 377.468 °C at 760 mmHg
• PKA: 8.75±0.10(Predicted)
• Flash Point: 182.087 °C
• PSA: 61.09000
• Density: 1.222 g/cm³
• LogP: 1.92140
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 207.100776666
• Heavy Atom Count: 15
• Complexity: 223

Purity/Quality:

98.0% Min., ^*data from raw suppliers

1-(3-Nitrophenyl)piperazine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CN(CCN1)C2=CC(=CC=C2)[N+](=O)[O-]

Technology Process of 1-(3-Nitrophenyl)piperazine

There total 9 articles about 1-(3-Nitrophenyl)piperazine 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: 98.0%

4-(3-nitro-phenyl)-piperazine-1-carboxylic acid tert-butyl ester (206879-94-9) → 1-(3-nitrophenyl)piperazine (54054-85-2)

Guidance literature:

With trifluoroacetic acid; In dichloromethane; at 20 ℃; for 24h; Cooling with ice;

DOI:10.3390/ph14111109

Reference yield: 98.0%

→ 1-(3-nitrophenyl)piperazine (54054-85-2)

Guidance literature:

With trifluoroacetic acid; In dichloromethane; at 20 ℃; for 2h;

Reference yield: 72.0%

piperazine (110-85-0) + 3-fluoro-1-nitrobenzene (402-67-5) → 1-(3-nitrophenyl)piperazine (54054-85-2)

Guidance literature:

With potassium carbonate; In dimethyl sulfoxide; at 100 ℃; for 24h;

upstream raw materials:

bis-(2-chloroethyl)amine hydrochloride

3-nitro-aniline

piperazine

3-fluoro-1-nitrobenzene

Downstream raw materials:

2-[4-[4-(m-nitrophenyl)piperazin-1-yl]butyl]-1,3-dioxoperhydropyrrolo[1,2-c]imidazole

5-methoxy-1-{3-[4-(3-nitrophenyl)-1-piperazinyl]propyl}-3,4-dihydrocarbostyril

5-Chloro-1-{3-[4-(3-nitrophenyl)-1-piperazinyl]propyl}-3,4-dihydrocarbostyril

1‐methyl‐4‐(3‐nitrophenyl)piperazine

Refernces

• 1、 Dolensky, Johanna,Hermann, Theresa,Hochegger, Patrick,Kaiser, Marcel,M?ser, Pascal,Pferschy-Wenzig, Eva-Maria,Saf, Robert,Seebacher, Werner,Weis, Robert. "Synthesis and structure-activity relationships of new 2-phenoxybenzamides with antiplasmodial activity". . . Retrieved 2021/11/08.
• 2、 Juvale, Kapil,Wiese, Michael. "4-Substituted-2-phenylquinazolines as inhibitors of BCRP". . p. 6766 - 6769,4. Retrieved 2012/12/12.