Glycine ethyl ester hydrochloride

Abstract

In the crystal structure of the title compound, C4H10NO2 +·Cl− (systematic name: 3-eth­oxy-3-oxopropan-1-aminium chlor­ide), there are strong inter­molecular N—H⋯Cl, C—H⋯Cl and C—H⋯O hydrogen-bonding inter­actions between the free chloride anion and the organic cation, resulting in a two-dimensional supra­molecular network in the ab plane.

Nutraceuticals in Bulk and Dosage Forms: Analysis by 35Cl and 14N Solid-State NMR and DFT Calculations

“…All bulk phase samples were purchased from MilliporeSigma and used without further purification. The identities of the bulk materials were confirmed through comparison with simulated PXRD patterns based on previously reported crystal structures; these results indicate that each nutraceutical is highly crystalline, and no impurity phases are evident (Figure S1, see Supporting Information). − Schiff Glucosamine (Schiff Nutrition International) tablets were purchased from Publix Super Markets, Inc., which were stated to contain 500 mg α- d -glucosamine HCl, 500 mg methylsulfonylmethane, 1.1 mg hyaluronic acid, an unspecified quantity of additional excipients (hydroxypropyl cellulose, silicon dioxide, magnesium stearate, and boron glycinate), and coatings (hydroxypropyl methylcellulose, modified corn starch, titanium dioxide, polyethylene glycol, glycerin, and magnesium silicate) per tablet.…”

“…All calculations were performed within the framework of plane-wave DFT as implemented in the CASTEP module of BIOVIA Materials Studio 2020. These calculations were conducted on structural models determined from previous X-ray diffraction studies. − All calculations used the RPBE functional, a plane-wave cutoff energy of 800 eV, a k -point spacing of 0.05 Å –1 , ZORA scalar-relativistic pseudopotentials generated on the fly, and an SCF convergence threshold of 5 × 10 –7 eV. Grimme’s two-body semiempirical dispersion correction force field (D2; s 6 = 1, d = 20), or a modification developed in our laboratory (D2*; s 6 = 1, d = 3.5) − was used where indicated.…”