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54054-85-2

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54054-85-2 Usage

General Description

1-(3-Nitrophenyl)piperazine is a synthetic chemical compound that consists of a piperazine ring substituted with a nitrophenyl group. This substance is known to be a nuisance in the environment due to its non-biodegradability, leading to environmental pollution as well as water and soil contamination. 1-(3-Nitrophenyl)piperazine is often used as a precursor or intermediate in the synthesis of various other compounds, including dyes, pesticides, and pharmaceuticals. Its nitrophenyl group can act as a nitroreductase enzyme which makes it valuable in biochemistry. In terms of safety, this compound may be harmful if ingested or inhaled, and should be handled with care.

Check Digit Verification of cas no

The CAS Registry Mumber 54054-85-2 includes 8 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 5 digits, 5,4,0,5 and 4 respectively; the second part has 2 digits, 8 and 5 respectively.
Calculate Digit Verification of CAS Registry Number 54054-85:
(7*5)+(6*4)+(5*0)+(4*5)+(3*4)+(2*8)+(1*5)=112
112 % 10 = 2
So 54054-85-2 is a valid CAS Registry Number.
InChI:InChI=1/C10H13N3O2/c14-13(15)10-3-1-2-9(8-10)12-6-4-11-5-7-12/h1-3,8,11H,4-7H2

54054-85-2SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 17, 2017

Revision Date: Aug 17, 2017

1.Identification

1.1 GHS Product identifier

Product name 1-(3-Nitrophenyl)piperazine

1.2 Other means of identification

Product number -
Other names 1-(3-nitrophenyl)-piperazine

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:54054-85-2 SDS

54054-85-2Relevant articles and documents

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

Dolensky, Johanna,Hermann, Theresa,Hochegger, Patrick,Kaiser, Marcel,M?ser, Pascal,Pferschy-Wenzig, Eva-Maria,Saf, Robert,Seebacher, Werner,Weis, Robert

, (2021/11/08)

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.

Covalent inhibition of the histamine H3 receptor

Wágner, Gábor,Mocking, Tamara A.M.,Kooistra, Albert J.,Slynko, Inna,ábrányi-Balogh, Péter,Keser u, Gy?rgy M.,Wijtmans, Maikel,Vischer, Henry F.,de Esch, Iwan J.P.,Leurs, Rob

, (2019/12/25)

Covalent binding of G protein-coupled receptors by small molecules is a useful approach for better understanding of the structure and function of these proteins. We designed, synthesized and characterized a series of 6 potential covalent ligands for the histamine H3 receptor (H3R). Starting from a 2-amino-pyrimidine scaffold, optimization of anchor moiety and warhead followed by fine-tuning of the required reactivity via scaffold hopping resulted in the isothiocyanate H3R ligand 44. It shows high reactivity toward glutathione combined with appropriate stability in water and reacts selectively with the cysteine sidechain in a model nonapeptide equipped with nucleophilic residues. The covalent interaction of 44 with H3R was validated with washout experiments and leads to inverse agonism on H3R. Irreversible binder 44 (VUF15662) may serve as a useful tool compound to stabilize the inactive H3R conformation and to study the consequences of prolonged inhibition of the H3R.

Discovering Small-Molecule Estrogen Receptor α/Coactivator Binding Inhibitors: High-Throughput Screening, Ligand Development, and Models for Enhanced Potency

Sun, Aiming,Moore, Terry W.,Gunther, Jillian R.,Kim, Mi-Sun,Rhoden, Eric,Du, Yuhong,Fu, Haian,Snyder, James P.,Katzenellenbogen, John A.

scheme or table, p. 654 - 666 (2012/01/05)

Small molecules, namely coactivator binding inhibitors (CBIs), that block estrogen signaling by directly inhibiting the interaction of the estrogen receptor (ER) with coactivator proteins act in a fundamentally different way to traditional antagonists, which displace the endogenous ligand estradiol. To complement our prior efforts at CBI discovery by denovo design, we used high-throughput screening (HTS) to identify CBIs of novel structure and subsequently investigated two HTS hits by analogue synthesis, finding many compounds with low micromolar potencies in cell-based reporter gene assays. We examined structure-activity trends in both series, using induced-fit computational docking to propose binding poses for these molecules in the coactivator binding groove. Analysis of the structure of the ER-steroid receptor coactivator (SRC) complex suggests that all four hydrophobic residues within the SRC nuclear receptor box sequence are important binding elements. Thus, insufficient water displacement upon binding of the smaller CBIs in the expansive complexation site may be limiting the potency of the compounds in these series, which suggests that higher potency CBIs might be found by screening compound libraries enriched with larger molecules.

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