scholarly journals Crystal Structures and Spectroscopic Characterization of Four Synthetic Cathinones: 1-(4-Chlorophenyl)-2-(Dimethylamino)Propan-1-One (N-Methyl-Clephedrone, 4-CDC), 1-(1,3-Benzodioxol-5-yl)-2-(Tert-Butylamino)Propan-1-One (tBuONE, Tertylone, MDPT), 1-(4-Fluorophenyl)-2-(Pyrrolidin-1-yl)Hexan-1-One (4F-PHP) and 2-(Ethylamino)-1-(3-Methylphenyl)Propan-1-One (3-Methyl-Ethylcathinone, 3-MEC)

Crystals ◽  
2019 ◽  
Vol 9 (11) ◽  
pp. 555 ◽  
Author(s):  
Marta Siczek ◽  
Miłosz Siczek ◽  
Paweł Szpot ◽  
Marcin Zawadzki ◽  
Olga Wachełko
Keyword(s):  
Chemical Structure ◽  
Drug Market ◽  
Spectroscopic Characterization ◽  
Synthetic Cathinones ◽  
New Psychoactive Substances ◽  
Psychoactive Substances ◽  
X Ray ◽  
Similar Chemical ◽  
Solution Nuclear Magnetic Resonance

Every year new synthetic cathinones are flooding the European drug market. They gain more and more popularity in place of cathinones that became illegal. Compounds from both groups, “classic” and “new” cathinones, have a similar chemical structure and, as a consequence, their psychoactive properties are not much different. Cathinone analogs were secured by the police during the search of a suspect’s apartment. The aim of this paper was to present results of analyses and identification of these synthetic cathinones. The structure of new psychoactive substances (NPS) was identified by single-crystal X-ray analysis, solution nuclear magnetic resonance (NMR), UHPLC-QQQ-MS/MS and GC-MS.

Crystallographic characterization of three cathinone hydrochlorides new on the NPS market: 1-(4-methylphenyl)-2-(pyrrolidin-1-yl)hexan-1-one (4-MPHP), 4-methyl-1-phenyl-2-(pyrrolidin-1-yl)pentan-1-one (α-PiHP) and 2-(methylamino)-1-(4-methylphenyl)pentan-1-one (4-MPD)

2022 ◽  
Vol 78 (1) ◽  
Author(s):  
Marcin Rojkiewicz ◽  
Piotr Kuś ◽  
Maria Książek ◽  
Joachim Kusz
Keyword(s):  
Chemical Structure ◽  
Crystallographic Data ◽  
New Psychoactive Substances ◽  
Monoclinic Space Group ◽  
Psychoactive Substances ◽  
Space Group ◽  
X Ray ◽  
X Ray Crystallography ◽  
Analytical Laboratories

Cathinones belong to a group of compounds of great interest in the new psychoactive substances (NPS) market. Constant changes to the chemical structure made by the producers of these compounds require a quick reaction from analytical laboratories in ascertaining their characteristics. In this article, three cathinone derivatives were characterized by X-ray crystallography. The investigated compounds were confirmed as: 1-[1-(4-methylphenyl)-1-oxohexan-2-yl]pyrrolidin-1-ium chloride (1, C17H26NO+·Cl−, the hydrochloride of 4-MPHP), 1-(4-methyl-1-oxo-1-phenylpentan-2-yl)pyrrolidin-1-ium chloride (2; C16H24NO+·Cl−, the hydrochloride of α-PiHP) and methyl[1-(4-methylphenyl)-1-oxopentan-2-yl]azanium chloride (3; C13H20NO+·Cl−, the hydrochloride of 4-MPD). All the salts crystallize in a monoclinic space group: 1 and 2 in P21/c, and 3 in P21/n. To the best of our knowledge, this study provides the first detailed and comprehensive crystallographic data on salts 1–3.

scholarly journals Etazene (N,N-diethyl-2-{[(4-ethoxyphenyl)methyl]-1H-benzimidazol-1-yl}-ethan-1-amine (dihydrochloride)): a novel benzimidazole opioid NPS identified in seized material: crystal structure and spectroscopic characterization

2020 ◽  
Author(s):  
Marta Siczek ◽  
Marcin Zawadzki ◽  
Miłosz Siczek ◽  
Agnieszka Chłopaś-Konowałek ◽  
Paweł Szpot
Keyword(s):  
Crystal Structure ◽  
Analytical Data ◽  
Chemical Characterization ◽  
Drug Market ◽  
Spectroscopic Characterization ◽  
Illegal Drug ◽  
Spectroscopic Techniques ◽  
X Ray ◽  
Full Characterization

Abstract Purpose The aim of the study was to present the spectroscopic characteristics and crystal structure of the etazene—a benzimidazole opioid, which appeared on the illegal drug market in Poland in the last weeks. Methods The title compound was analyzed by X-ray crystallography as well as gas and liquid chromatography combined with mass spectrometry. Spectroscopic techniques have also been used, such as nuclear magnetic resonance, infrared and ultraviolet-visible spectroscopies. Results We presented the identification and the broad chemical characterization of etazene, a synthetic opioid that has recently been introduced on the illegal drug market. Conclusions In this paper, we described single-crystal X-ray, chromatographic and spectroscopic characterization of a synthetic opioid that emerged on the new psychoactive substance (NPS) market in Poland. To the best of our knowledge, this is the first full characterization of etazene. Analytical data presented in the work can be helpful in identification and detection of the NPS in forensic and clinical laboratories.

scholarly journals 4-[(2,4-Dichlorophenyl)carbamoyl]butanoic Acid

Molbank ◽  
10.3390/m1227 ◽  
2021 ◽  
Vol 2021 (2) ◽  
pp. M1227
Author(s):  
Bibi Hanifa ◽  
Muhammad Sirajuddin ◽  
Zafran Ullah ◽  
Sumera Mahboob ◽  
See Mun Lee ◽  
...  
Keyword(s):  
Torsion Angle ◽  
Acid Amide ◽  
Spectroscopic Characterization ◽  
Amide Bond ◽  
Amide Hydrogen ◽  
Butanoic Acid ◽  
X Ray ◽  
Amide Derivative

The synthesis and spectroscopic characterization of the glutaric acid-amide derivative, 2,4-Cl2C6H3N(H)C(=O)(CH2)3C(=O)OH (1), are described. The X-ray crystal structure determination of (1) shows the backbone of the molecule to be kinked about the methylene-C–N(amide) bond as seen in the C(p)–N–C(m)–C(m) torsion angle of −157.0(2)°; m = methylene and p = phenyl. An additional twist in the molecule is noted between the amide and phenyl groups as reflected in the C(m)–N–C(p)–C(p) torsion angle of 138.2(2)°. The most prominent feature of the molecular packing is the formation of supramolecular tapes assembled through carboxylic acid-O–H…O(carbonyl) and amide-N–H…O(amide) hydrogen bonding.

scholarly journals 151Eu Mössbauer Spectroscopic Characterization of EuRu4B4 and the New Boride EuRuB4

2010 ◽  
Vol 65 (1) ◽  
pp. 90-94 ◽  
Author(s):  
Thomas Harmening ◽  
Rainer Pöttgen
Keyword(s):  
Boron Atom ◽  
Mössbauer Spectra ◽  
Induction Furnace ◽  
Spectroscopic Characterization ◽  
Two Dimensional ◽  
Temperature Dependent ◽  
X Ray ◽  
Trivalent Europium ◽  
Mossbauer Spectra

Samples of EuRu4B4 and of the new boride EuRuB4 were prepared from europium, RuB, and RuB4 precursor alloys, respectively, in sealed tantalum tubes in an induction furnace. EuRu4B4 crystallizes with the LuRu4B4 structure, a = 748.1(1), c = 1502.3(4) pm. The structure of EuRuB4 was refined on the basis of X-ray diffractometer data: Pbam, a = 599.7(1), b = 1160.7(3), c = 358.06(7) pm, wR2 = 0.0691, 474 F2 values, and 38 variables. The four crystallographically independent boron sites build up layers which consist of almost regular pentagons and heptagons which sandwich the ruthenium and europium atoms, respectively. Within the two-dimensional [B4] networks each boron atom has a slightly distorted trigonal-planar boron coordination with B-B distances in the range 172 - 186 pm. Temperature-dependent 151Eu Mössbauer spectra show stable trivalent europium for EuRu4B4 and EuRuB4

Rapid pre-filtering of amphetamine and derivatives by direct analysis in real time (DART)-differential mobility spectrometry (DMS)

2017 ◽  
Vol 9 (34) ◽  
pp. 5044-5051 ◽  
Author(s):  
Ifeoluwa Ayodeji ◽  
Timothy Vazquez ◽  
Ronelle Bailey ◽  
Theresa Evans-Nguyen
Keyword(s):  
Real Time ◽  
Direct Analysis ◽  
Differential Mobility Spectrometry ◽  
New Psychoactive Substances ◽  
Psychoactive Substances ◽  
Differential Mobility ◽  
Rapid Separation

Herein, DART ionization was coupled to DMS to demonstrate their combined utility and compatibility for rapid separation and characterization of new psychoactive substances.

scholarly journals Identification of the designer benzodiazepine 8-chloro-6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (flualprazolam) in an anesthesia robbery case

2019 ◽  
Vol 38 (1) ◽  
pp. 269-276 ◽  
Author(s):  
Zhenhua Qian ◽  
Cuimei Liu ◽  
Jian Huang ◽  
Qingqing Deng ◽  
Zhendong Hua
Keyword(s):  
Mass Spectrometry ◽  
Analytical Data ◽  
Drug Market ◽  
Gas Chromatography Mass Spectrometry ◽  
Designer Drug ◽  
New Psychoactive Substances ◽  
Psychoactive Substances ◽  
Flight Mass Spectrometry ◽  
Emerging Compounds ◽  
Analytical Properties

Abstract Purpose This publication reports analytical properties of the designer benzodiazepine 8-chloro-6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (flualprazolam) seized in an anesthesia robbery case. Methods The target compound was identified by liquid chromatography–quadrupole time-of-flight-mass spectrometry (LC–QTOF-MS), gas chromatography–mass spectrometry (GC–MS), and nuclear magnetic resonance (NMR) spectroscopy. Results We could obtain detailed analytical data of flualprazolam—a new designer benzodiazepine available on the designer drug market. Conclusions More designer benzodiazepines have been detected and seized on the illegal drug scene as new psychoactive substances during the last 5 years. In this study, we presented analytical data of flualprazolam to assist forensic laboratories that encounter these newly emerging compounds in casework. This is the first report on this compound in illegal products.

Darstellung, Reaktionen und spektroskopische Charakterisierung von [Os2X8]2-, X = Cl, Br, I, und Kristallstruktur von (PPN)2[Os2I8] · 2 CH2Cl2 / Preparation, Reactions and Spectroscopic Characterization of [Os2X8]2-, X = Cl, Br, I, and Crystal Structure of (PPN)2[Os2I8] · 2 CH2Cl2

1990 ◽  
Vol 45 (10) ◽  
pp. 1416-1424 ◽  
Author(s):  
W. Preetz ◽  
P. Hollmann ◽  
G. Thiele ◽  
H. Hillebrecht
Keyword(s):  
Crystal Structure ◽  
Structure Determination ◽  
Triple Bond ◽  
Room Temperature ◽  
Spectroscopic Characterization ◽  
Spectroscopic Constants ◽  
Monoclinic System ◽  
X Ray ◽  
Fine Structures

The triply bonded octahalogenodiosmate(III) anions [Os2X8]2-, previously known with X = Cl, Br, have now been extended to include the iodide with two staggered OsI4 units. This compound was prepared by treating [Os2Cl8]2- with Nal at room temperature in acetone solution. The structure determination by X-ray diffractometry on single crystals of (PPN)2[Os2I8] · 2 CH2Cl2, reveals crystallization in the monoclinic system, space group P21/c with Z = 4. The Os-Os triple bond is with 2.212(1) Å the longest within the three octahalogenodiosmates(III). The Raman spectra show ν(OsOs) at 285, [Os2Cl8]2-; at 287, [Os2Br8]2- and for the iodo compound at 270.1 cm-1 with up to three overtones. The spectroscopic constants are calculated to be ω1 = 270.9 cm-1; X11 = -0.50 cm-1. The 10 Κ UV-VIS spectra of solid [(n-C4H9)4N]2[Os2X8] exhibit δ-π* transitions with maxima at 723, 690 and 643 nm, superimposed by vibrational fine structures with long progressions of 195, 211 and 183 cm-1 for X = Cl, Br, I, respectively. Oxidation of [Os2X8]2-, X = Cl, Br with the corresponding halogen leads to the cleavage of the Os-Os bond, and the dekahalogenodiosmates(IV), [Os2X10]2-, are formed

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