4-Nitro-L-β-homophenylalanine hydrochloride
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4-Nitro-L-β-homophenylalanine hydrochloride

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Category
β−Amino acids
Catalog number
BAT-006840
CAS number
331763-77-0
Molecular Formula
C10H13ClN2O4
Molecular Weight
260.68
4-Nitro-L-β-homophenylalanine hydrochloride
Synonyms
H-Phe(4-NO2)-(C#CH2)OH HCl; (S)-3-Amino-4-(4-nitrophenyl)butanoic acid hydrochloride
Related CAS
270062-87-8 (free base)
Purity
95%
Storage
Store at 2-8 °C
InChI
InChI=1S/C10H12N2O4.ClH/c11-8(6-10(13)14)5-7-1-3-9(4-2-7)12(15)16;/h1-4,8H,5-6,11H2,(H,13,14);1H/t8-;/m0./s1
InChI Key
WPIIXVVGUXXORP-QRPNPIFTSA-N
Canonical SMILES
C1=CC(=CC=C1CC(CC(=O)O)N)[N+](=O)[O-].Cl
1. 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)
Marcin Rojkiewicz, Piotr Kuś, Maria Książek, Joachim Kusz Acta Crystallogr C Struct Chem. 2022 Jan 1;78(Pt 1):56-62. doi: 10.1107/S2053229621013401. Epub 2022 Jan 1.
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.
2. Metal-free and regiospecific synthesis of 3-arylindoles
Chuangchuang Xu, Wenlai Xie, Jiaxi Xu Org Biomol Chem. 2020 Apr 8;18(14):2661-2671. doi: 10.1039/d0ob00317d.
A convenient, metal-free, and organic acid-base promoted synthetic method to prepare 3-arylindoles from 3-aryloxirane-2-carbonitriles and arylhydrazine hydrochlorides has been developed. In the reaction, the organic acid catalyzes a tandem nucleophilic ring-opening reaction of aryloxiranecarbonitriles and arylhydrazine hydrochlorides and Fischer indolization. The organic base triethylamine plays a crucial role in the final elimination step in the Fischer indole synthesis, affording 3-arylindoles regiospecifically. The reaction features advantages of microwave acceleration, non-metal participation, short reaction time, organic acid-base co-catalysis, and broad substrate scope.
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