2,3-Pentylone isomer (hydrochloride)
目录号 : GC42070
Pentylone is a synthetic cathinone that has been detected in party pills and powders.
Cas No.:2749428-57-5
Sample solution is provided at 25 µL, 10mM.
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Quality Control & SDS
- View current batch:
- Purity: >98.00%
- COA (Certificate Of Analysis)
- SDS (Safety Data Sheet)
- Datasheet
Pentylone is a synthetic cathinone that has been detected in party pills and powders. Structurally, pentylone features a 3,4-methylenedioxy group attached to the phenone moiety which characterizes cathinones. 2,3-Pentylone isomer (hydrochloride) is a structural isomer of pentylone, having the methylenedioxy group attached at carbons 2 and 3 of the terminal phenyl group. The physiological and toxicological properties of this compound have not been characterized. This product is intended for forensic and research applications.
| Cas No. | 2749428-57-5 | SDF | |
| Canonical SMILES | O=C(C(CCC)NC)C1=CC=CC2=C1OCO2.Cl | ||
| 分子式 | C13H17NO3•HCl | 分子量 | 271.7 |
| 溶解度 | PBS (pH 7.2): 1 mg/ml | 储存条件 | Store at -20°C |
| General tips | 请根据产品在不同溶剂中的溶解度选择合适的溶剂配制储备液；一旦配成溶液，请分装保存，避免反复冻融造成的产品失效。 储备液的保存方式和期限：-80°C 储存时，请在 6 个月内使用，-20°C 储存时，请在 1 个月内使用。 为了提高溶解度，请将管子加热至37℃，然后在超声波浴中震荡一段时间。 |
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| Shipping Condition | 评估样品解决方案：配备蓝冰进行发货。所有其他可用尺寸：配备RT，或根据请求配备蓝冰。 | ||
| 制备储备液 | |||
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1 mg | 5 mg | 10 mg |
| 1 mM | 3.6805 mL | 18.4026 mL | 36.8053 mL |
| 5 mM | 0.7361 mL | 3.6805 mL | 7.3611 mL |
| 10 mM | 0.3681 mL | 1.8403 mL | 3.6805 mL |
| 第一步：请输入基本实验信息（考虑到实验过程中的损耗，建议多配一只动物的药量） | ||||||||||
| 给药剂量 | mg/kg |  |
动物平均体重 | g | |
每只动物给药体积 | ul | |
动物数量 | 只 |
| 第二步：请输入动物体内配方组成（配方适用于不溶于水的药物；不同批次药物配方比例不同，请联系GLPBIO为您提供正确的澄清溶液配方） | ||||||||||
| % DMSO % % Tween 80 % saline | ||||||||||
| 计算重置 | ||||||||||
计算结果:
工作液浓度： mg/ml；
DMSO母液配制方法： mg 药物溶于 μL DMSO溶液（母液浓度 mg/mL，
体内配方配制方法：取 μL DMSO母液，加入 μL PEG300，混匀澄清后加入μL Tween 80，混匀澄清后加入 μL saline，混匀澄清。
1. 首先保证母液是澄清的；
2.
一定要按照顺序依次将溶剂加入，进行下一步操作之前必须保证上一步操作得到的是澄清的溶液，可采用涡旋、超声或水浴加热等物理方法助溶。
3. 以上所有助溶剂都可在 GlpBio 网站选购。
Photoisomerization of Sulindac and Ozagrel hydrochloride by Vitamin B2 Catalyst Under Visible Light Irradiation
Pharm Res 2022 Mar;39(3):577-586.PMID:35233730DOI:10.1007/s11095-022-03203-3.
Purpose: Photoisomerization of the E/Z-alkene structures of drugs is a matter of concern as it could result in potency loss and adverse side effects. This study focused on light-induced isomerization of sulindac and ozagrel hydrochloride catalyzed by concomitant vitamin B2 under light-emitting diode (LED) or fluorescent light. Methods: In the presence of 0.05/0.03 equivalents of vitamin B2/flavin adenine dinucleotide (FAD), sulindac or ozagrel hydrochloride was irradiated with LED light (405 nm) or fluorescent light. The photoisomerization in CD3OD and D2O was monitored by 1H NMR spectroscopy. Results: Sulindac and ozagrel hydrochloride isomerized in the presence of a catalytic amount of vitamin B2 or FAD under irradiation of 405 nm LED light and fluorescent light. Irradiation with LED light was found to be more effective than fluorescent light irradiation. The rate of photoisomerization was affected by the solvent, and the reaction in CD3OD proceeded faster than in D2O. Furthermore, ozagrel hydrochloride was more prone to isomerization than sulindac. Conclusion: The catalytic activity of vitamin B2 or FAD was demonstrated in the photoisomerization reaction of sulindac and ozagrel hydrochloride. Considering that the rate of photoisomerization in D2O is very slow, the possibility of the occurrence of photoisomerization during clinical use is low. However, this study suggests that the interfusion of vitamin B2 or FAD under excessive light exposure should be avoided as a caution during intravenous administration of sulindac or ozagrel hydrochloride.
Stereochemical basis for activity in thiadiazole anticonvulsants: 1-[5-(biphenyl-2-yl)-1,3,4-thiadiazol-2-yl]methanaminium chloride and two inactive analogues, 2-(biphenyl-4-yl)-5-[2-(1-methylethylidene)hydrazino]-1,3,4-thiadiazole and the methanol solvate of its hydrochloride salt
Acta Crystallogr C 2005 Jul;61(Pt 7):o427-30.PMID:15997074DOI:10.1107/S0108270105015891.
In 1-[5-(biphenyl-2-yl)-1,3,4-thiadiazol-2-yl]methanaminium chloride, C15H14N3S+.Cl-, the protonation occurs at the amine N atom. The outer phenyl ring makes an angle of 88.0 (2) degrees with the plane through the inner benzene ring, and the planes of the thiadiazole ring and the attached benzene ring intersect at an angle of 165.5 (4) degrees . In addition to classical N-H...N and N-H...Cl(-) hydrogen bonds producing chains parallel to the c axis, there are weak C-H...N and C-H...Cl- hydrogen bonds. The hydrogen bonds and packing interactions result in hydrophilic and hydrophobic planar areas in the crystal, perpendicular to the a axis. Stereochemical comparison with phenytoin shows that the two compounds may utilize similar mechanisms of action. 2-(Biphenyl-4-yl)-5-[2-(1-methylethylidene)hydrazino]-1,3,4-thiadiazole, C17H16N4S, where Z' = 2, and the methanol solvate of its hydrochloride salt, 5-(biphenyl-4-yl)-2-[2-(1-methylethylidene)hydrazino]-1,3,4-thiadiazol-3-ium chloride methanol solvate, C17H17N4S+.Cl-.CH3OH, adopt linear almost planar molecular conformations. The para position of the outer phenyl ring in these compounds precludes adoption of the phenytoin anticonvulsant stereochemistry.
Enantioselective determination of 1-[4-(2-methoxyethyl)phenoxy]-3-[2-(2-methoxyphenoxy)ethylamino]-2-propanol hydrochloride, a novel antihypertensive agent, in rat plasma and tissues by liquid chromatography-tandem mass spectrometry
J Sep Sci 2017 Nov;40(21):4135-4141.PMID:28845584DOI:10.1002/jssc.201700710.
Enantioselective biodistribution studies of 1-[4-(2-methoxyethyl)phenoxy]-3-[2-(2-methoxyphenoxy)ethylamino]-2-propanol hydrochloride (TJ0711), a novel antihypertensive agent, require the accurate and precise quantification of each TJ0711 enantiomer in biological fluids and tissues. Here we report a simple and sensitive liquid chromatography with tandem mass spectrometry method for simultaneous determination of (R)-TJ0711 and (S)-TJ0711 in rat plasma and tissue samples using protein precipitation. The influence of column type, temperature, mobile phase composition, and flow rate on the retention and enantioselectivity was evaluated. The separation of the TJ0711 enantiomers was ultimately achieved on a SUMICHIRAL OA-2500 column in 15 min using isocratic elution with ethanol/hexane (40:60) at a flow rate of 0.8 mL/min. Good linearities of spiked analyte concentration from 5 to 2000 ng/mL were achieved and the correlation coefficients (R) were greater than 0.99. The intra- and inter-day accuracy and precision for both analytes were <15% at all concentration levels, and the extraction recoveries were consistent among the five quality control concentrations. This assay was successfully applied to quantify plasma and tissue concentrations of TJ0711 enantiomers in a preclinical study.
Protopine hydrochloride
Acta Crystallogr C 2001 May;57(Pt 5):651-2.PMID:11353282DOI:10.1107/s0108270101003249.
Protopine hydrochloride (5,6,14,14a-tetrahydro-14a-hydroxy-7-methyl-8H-bis[1,3]benzodioxolo[5,6-a:4,5-g]quinolizinium chloride, C20H20NO5(+)-Cl(-)) is the salt of the isoquinoline alkaloid protopine. It is formed by the action of dilute hydrochloric acid on the protopine free base. The N-methyl and hydroxyl groups are in a trans configuration in the quinolizine ring and the central quinolizine N-C bond is unusually long [1.579 (2) A]. The crystal is a racemate.
A Novel Ambroxol-Derived Tetrahydroquinazoline with a Potency against SARS-CoV-2 Proteins
Int J Mol Sci 2023 Feb 28;24(5):4660.PMID:36902093DOI:10.3390/ijms24054660.
We report synthesis of a novel 1,2,3,4-tetrahydroquinazoline derivative, named 2-(6,8-dibromo-3-(4-hydroxycyclohexyl)-1,2,3,4-tetrahydroquinazolin-2-yl)phenol (1), which was obtained from the hydrochloride of 4-((2-amino-3,5-dibromobenzyl)amino)cyclohexan-1-ol (ambroxol hydrochloride) and salicylaldehyde in EtOH. The resulting compound was produced in the form of colorless crystals of the composition 1∙0.5EtOH. The formation of the single product was confirmed by the IR and 1H spectroscopy, single-crystal and powder X-ray diffraction, and elemental analysis. The molecule of 1 contains a chiral tertiary carbon of the 1,2,3,4-tetrahydropyrimidine fragment and the crystal structure of 1∙0.5EtOH is a racemate. Optical properties of 1∙0.5EtOH were revealed by UV-vis spectroscopy in MeOH and it was established that the compound absorbs exclusively in the UV region up to about 350 nm. 1∙0.5EtOH in MeOH exhibits dual emission and the emission spectra contains bands at about 340 and 446 nm upon excitation at 300 and 360 nm, respectively. The DFT calculations were performed to verify the structure as well as electronic and optical properties of 1. ADMET properties of the R-isomer of 1 were evaluated using the SwissADME, BOILED-Egg, and ProTox-II tools. As evidenced from the blue dot position in the BOILED-Egg plot, both human blood-brain barrier penetration and gastrointestinal absorption properties are positive with the positive PGP effect on the molecule. Molecular docking was applied to examine the influence of the structures of both R-isomer and S-isomer of 1 on a series of the SARS-CoV-2 proteins. According to the docking analysis results, both isomers of 1 were found to be active against all the applied SARS-CoV-2 proteins with the best binding affinities with Papain-like protease (PLpro) and nonstructural protein 3 (Nsp3_range 207-379-AMP). Ligand efficiency scores for both isomers of 1 inside the binding sites of the applied proteins were also revealed and compared with the initial ligands. Molecular dynamics simulations were also applied to evaluate the stability of complexes of both isomers with Papain-like protease (PLpro) and nonstructural protein 3 (Nsp3_range 207-379-AMP). The complex of the S-isomer with Papain-like protease (PLpro) was found to be highly unstable, while the other complexes are stable.