7065-17-0

Basic information

• Product Name: 1-butyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxo-5-{[4-oxo-3-(1-phenylethyl)-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-1,2-dihydropyridine-3-carbonitrile
• CAS NO: 7065-17-0
• Molecular Formula: C₁₈H₁₅BiBr₂
• Molecular Weight: 615.7838
• Mol File: 7065-17-0.mol
• Article Data: 5

Chemical Properties

• Boiling Point: 636.5°C at 760 mmHg
• Flash Point: 338.7°C
• Density: 1.36g/cm³
• Vapor Pressure: 4.21E-16mmHg at 25°C
• Refractive Index: 1.69
• CAS DataBase Reference: 1-butyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxo-5-{[4-oxo-3-(1-phenylethyl)-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-1,2-dihydropyridine-3-carbonitrile(CAS DataBase Reference)
• NIST Chemistry Reference: 1-butyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxo-5-{[4-oxo-3-(1-phenylethyl)-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-1,2-dihydropyridine-3-carbonitrile(7065-17-0)
• EPA Substance Registry System: 1-butyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxo-5-{[4-oxo-3-(1-phenylethyl)-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-1,2-dihydropyridine-3-carbonitrile(7065-17-0)

Safety Data

• Hazardous Substances Data: 7065-17-0(Hazardous Substances Data)

Usage

Chemical structure

A complex organic compound with multiple functional groups, including a piperazine ring, a fluorophenyl group, a thiazolidin-5-ylidene group, and a dihydropyridine ring.

Molecular weight

Approximately 593.7 g/mol

Piperazine ring

A heterocyclic compound with two nitrogen atoms in a six-membered ring.

Fluorophenyl group

A phenyl group (a six-membered aromatic ring with six carbon atoms) with a fluorine atom attached.

Thiazolidin-5-ylidene group

A five-membered ring containing sulfur and nitrogen atoms.

Dihydropyridine ring

A partially saturated six-membered ring with two carbon atoms and one nitrogen atom.

Potential applications

Due to the presence of multiple functional groups, this compound may have pharmacological or biological activity. However, specific activities and potential uses would need to be determined through further research and testing.

Biological activity

The compound's complex structure suggests it may interact with biological targets, such as receptors or enzymes, but its exact biological activity remains unknown and requires further investigation.

Synthesis

The synthesis of this compound would likely involve multiple steps, including the formation of the various rings and the attachment of functional groups. The specific synthetic route would depend on the desired yield, purity, and scalability of the process.

Stability

The stability of this compound under different conditions (e.g., temperature, pH, light exposure) is not known and would need to be evaluated for potential applications.

Solubility

The solubility of this compound in various solvents (e.g., water, organic solvents) is not provided and would need to be determined for its potential use in pharmaceutical formulations or biological assays.

Toxicity

The toxicity of this compound is not known and would need to be assessed through appropriate toxicological studies before any potential applications in medicine or biology can be considered.

Upstream product

• 603-33-8 triphenylbismuthane 
• 7726-95-6 bromine 
• 153289-73-7 triphenylbismuth diformate 
• 5324-13-0 2,6-dibromo-4-chlorophenol 
• 101359-08-4 N-tosyltriphenylbismuthimine 
• 42967-53-3 tetraphenylbismuthonium chloride 
• 507233-69-4 triphenyl bismuth ⁽²⁺⁾; dichloride 
• 587-85-9 diphenylmercury(II) 
• 66214-57-1 (C₆H₅)3Bi(OH)Cl 
• 15656-19-6 hypobromous acid 

Downstream Products

• 603-33-8 triphenylbismuthane 
• 39248-62-9 diphenylbismuthanyl bromide 
• 39110-02-6 dibromophenylbismuthane 
• 35952-86-4 {(C₆H₅)3Bi}2OBr₂ 
• 58992-38-4 (C₆H₅)3Bi(OOCCH₂SCH₃)2 
• 58992-41-9 Ph₃Bi(OOCCH₂S(i-C₃H₇))2 
• 58992-39-5 (C₆H₅)3Bi(OOCCH₂SC₂H₅)2 
• 58992-40-8 (C₆H₅)3Bi(OOCCH₂S(n-C₃H₇))2 
• 58992-42-0 (C₆H₅)3Bi(OOCCH₂S(n-C₄H₉))2 
• 58992-43-1 (C₆H₅)3Bi(OOCCH₂S(C₆H₅))2 
• 636-70-4 triethylamine hydrobromide 
• 61174-97-8 triphenylbismuth(V) dipropionate 
• 28719-52-0 triphenylbismuth dinitrate 
• 507233-69-4 triphenyl bismuth ⁽²⁺⁾; dichloride 

Relevant articles and documents

Bioactive heteroleptic Bismuth(V) carboxylates: Synthetic Stratagem, characterization and binding pattern validation

A series of heteroleptic triorganobismuth(V) carboxylates (1–8) of general formula Ar3Bi(COOR)2; where Ar = C6H5 (1–4), p-CH3C6H4 (5–8) and R = C10H7 (1, 5), 2-CH3C6H4 (2, 6), 3, 4- (OCH2CH3)C6H3 (3, 7), 2-ClC6H4 (4, 8); were synthesized by a stoichiometric reaction between the precursor, Ar3BiBr2, and the respective carboxylic acidusing triethylamine as a base in dry toluene. They were characterized by FT-IR, NMR spectroscopy and X-ray diffraction technique to get unequivocal evidence for their structural motifs. The single crystal XRD data for (2 & 5) revealed the existence of five coordinated bismuth centre having distorted trigonal bipyramidal molecular geometry, whereas (6) described weakly hexacoordinated bismuth including a unique anisobidentate interaction of one carboxyl group with the resultant distorted octahedral molecular geometry. The molecular docking studies demonstrate that compounds (1, 2 and 7) give significant GOLD fitness scores of 60.09, 62.65 and 56.30 against EGFR tyrosine kinase, human pancreatic alpha amylase and H. pylori urease respectively. The synthesized compounds were also preliminary screened for their antimicrobial, α-amylase inhibition and protein kinase inhibition activities to determine their biological efficacy. The antibacterial activity profile for (2) looks good with MIC value 6.25 μg/mL against E. coli whereas, (1, 2 and 5) show significant antifungal activity against A. flavus having MIC value of 6.25 μg/mL and the values are comparable to the reference drug(s). Compound (6) displays significant % alpha amylase inhibition of 34.80, whereas (2) exhibit 30 mm bald inhibition zone for protein kinase inhibition study, thus, proving their worth as moderate enzyme inhibitors. The molecular docking studies for (1–8) demonstrate strong interactions between the receptor and the molecule and a firm protein-ligand complex formation described their effective role in enzymes’ inhibition. The bioactivity data obtained from both in silico analysis and in vitro studies are quite promising ones and the synthesized compounds may find a leading role in future drug discovery programs.

Synthesis and structure of bis(2,6-dibromo-4-chlorophenoxy)triphenylbismuth and dibromotriphenylbismuth

Bis(2,6-dibromo-4-chlorophenoxy)triphenylbismuth and dibromotriphenylbismuth were synthesized by the reaction of triphenylbismuth, 2,6-dibromo-4-chlorophenol, and hydrogen peroxide (1:2:1 molar ratio) in diethyl ether. The structure of these compounds was determined by X-ray crystallography. The coordination polyhedra of the Bi atoms are distorted trigonal bipyramids with aryloxy groups or bromine atoms in axial positions. The Bi-C, Bi-O, and Bi-Br bond lengths are 2.184(6)-2.216(4), 2.241(3), 2.245(3), and 2.7262(9) and 2.7384(9) ?, respectively. The intramolecular contacts Bi?Br(1,4) in triphenylbismuth diaryloxide are 3.850(1) and 3.965(1) ?, respectively.

Unexpected Formation of Triarylbismuth Diformates in the Oxidation of Triarylbismuthines with Ozone at Low Temperatures

Oxidation of triphenylbismuthine 1 with ozone in toluene at -78 deg C gave, unexpectedly, a high yield of triphenylbismuth diformate 3, which was also obtainable as a minor product by a similar oxidation in ethyl acetate and acetone.An X-ray crystallographic study revealed that compound 3 has C2 symmetry, the geometry around the bismuth atom being best described as a distorted trigonal bipyramid as a result of strong intramolecular interaction between the bismuth and carbonyl oxygen atoms.Treatment of compound 3 with aqueous sodium acetate or halides readily converted it into the corresponding triphenylbismuth diacetate 5 or dihalides 7 - 9.