Natural abundance 14N and 15N solid-state NMR of pharmaceuticals and their polymorphs

Veinberg, Stanislav L.; Johnston, Karen E.; Jaroszewicz, Michael J.; Kispal, Brianna M.; Mireault, Christopher R.; Kobayashi, Takeshi; Pruski, Marek; Schurko, Robert W.

doi:10.1039/C6CP02855A

Title: Natural abundance ¹⁴N and ¹⁵N solid-state NMR of pharmaceuticals and their polymorphs

Journal Article · Wed Jun 08 00:00:00 EDT 2016 · Physical Chemistry Chemical Physics. PCCP

DOI:https://doi.org/10.1039/C6CP02855A· OSTI ID:1278752

Veinberg, Stanislav L. ^[1]; Johnston, Karen E. ^[2]; Jaroszewicz, Michael J. ^[1]; Kispal, Brianna M. ^[1]; Mireault, Christopher R. ^[1]; Kobayashi, Takeshi ^[3]; Pruski, Marek ^[3]; Schurko, Robert W. ^[1]

Univ. of Windsor, Windsor (Canada)
Durham Univ., Durham (United Kingdom)
Ames Lab. and Iowa State Univ., Ames, IA (United States)

¹⁴N ultra-wideline (UW), ¹H{¹⁵N} indirectly-detected HETCOR (idHETCOR) and ¹⁵N dynamic nuclear polarization (DNP) solid-state NMR (SSNMR) experiments, in combination with plane-wave density functional theory (DFT) calculations of ¹⁴N EFG tensors, were utilized to characterize a series of nitrogen-containing active pharmaceutical ingredients (APIs), including HCl salts of scopolamine, alprenolol, isoprenaline, acebutolol, dibucaine, nicardipine, and ranitidine. Here, a case study applying these methods for the differentiation of polymorphs of bupivacaine HCl is also presented. All experiments were conducted upon samples with naturally-abundant nitrogen isotopes. For most of the APIs, it was possible to acquire frequency-stepped UW ¹⁴N SSNMR spectra of stationary samples, which display powder patterns corresponding to pseudo-tetrahedral (i.e., RR'R"NH⁺ and RR'NH₂⁺) or other (i.e., RNH₂ and RNO₂) nitrogen environments.

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Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1278752

Report Number(s):: IS-J-9006; PPCPFQ

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Vol. 18, Issue 26; ISSN 1463-9076

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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