2,2,2-Trifluoroethanol-d2(Isotopic)

Catalog Number	ACM132248589-1
CAS	132248-58-9
Synonyms	2,2,2-Trifluoroethanol-1,1-D2 2,2,2-Trifluoroethanol-D2 98% (Isotopic) 2,2,2-Trifluoroethyl-1,1-D2 Alcohol 99.5 Atom % D 1,1-Dideuterio-2,2,2-Trifluoro-Ethanol
Molecular Weight	102.02
Boiling Point	77-80°
Melting Point	-44°
Purity	98%
Appearance	Liquid
Storage	Ambient
Chemical Formula	CF3CD2OH
Hazards	Flammable liquid and vapour. Harmful if swallowed. Harmful in contact with skin. Harmful if inhaled. Causes skin irritation. Causes serious eye damage. May cause respiratory irritation.
MDL Number	MFCD00082609
Notes	Ship from: DE Storage sensitivity: Hygroscopic. Ambient temperatures. TSCA reach: no
Size	1g

Case Study

2,2,2-Trifluoroethanol-D2 for Drug Structural Fingerprinting via 2D NMR

Brinson, Robert G., et al. Journal of Magnetic Resonance, 2019, 307, 106581.

Spectral fingerprints obtained using 2D homonuclear proton-proton J correlation NMR experiments provide a complementary approach for high-resolution assessment of the higher-order structure (HOS) of low molecular weight (<25 kDa) protein therapeutics.
· Sample Preparation
This study focused on acquiring IP-COSY and COIN-TACSY spectra for two biotherapeutically significant molecules: Exendin-4, a 4.1 kDa peptide with antidiabetic properties, and Filgrastim, an 18.8 kDa protein used in cancer therapy to treat neutropenia. Two-dimensional 1H spectral fingerprints of Exendin-4 in 20 mM NaOAc-d3 at pH 4.5, containing 97% H2O and 3% D2O, were recorded at 600 MHz and 25 °C. The techniques employed included (A) 2D 1H COIN-TACSY with DIPSI-2rc; (B) 2D 1H IP-COSY; and (C) 2D 1H IP-COSY in a solution of 70% water and 30% 2,2,2-trifluoroethanol-d2 (TFE).
· Analytical Results
The Exendin-4 peptide exhibits limited structure in standard aqueous conditions, leading to significant proton exchange between amide protons and water. As a result, the observed cross peaks in the 2D NMR spectra (A, B) are fewer than anticipated, but these spectral features still reflect its residual HOS fingerprint. When 30% TFE-d2 is added to the Exendin-4 sample to stabilize its α-helical structure, the resulting spectrum displays a greater number of cross peaks, indicative of a more structured peptide (C).

1H, 15N and 13C NMR Assignment of Fag s 1 from Beech Pollen with 2,2,2-Trifluoroethanol-D2

Moraes, A. H., et al. Biomolecular NMR assignments, 2016, 10, 45-48.

Fag s 1 protein is an important causative agent of allergic reactions associated with beech pollen. This work reported the 1H, 15N and 13C NMR assignments of Fag s 1 and secondary structure information based on backbone chemical shifts.
· NMR Assignment Experiments
The NMR assignment experiments were performed using approximately 600 µM of isotopically labeled (15N, 13C) Fag s 1 in a buffer solution of 10 mM sodium phosphate, 150 mM NaCl at pH 7.8, supplemented with 5% deuterated 2,2,2-trifluoroethanol-D2 (TFE) and 10% D2O. The inclusion of TFE enhanced the stability of Fag s 1 and improved the dispersion of the resonances.
· NMR Assignments
The figure presents the 1H-15N HSQC spectrum of Fag s 1 in the presence of 5% TFE at pH 7.8 and 308 K. The dispersal of the NMR peaks indicates a well-folded protein, with nearly all atoms assigned; only residues K137 and Y158 were absent from the spectra. The amide signals for residues S47, H69, I71, E93, G124, D125, E138, A140, and N154 were not assigned due to line broadening. For these residues, atom assignments were obtained through sequential triple-resonance experiments. Additionally, some atoms could not be definitively assigned due to overlapping NMR resonances, including HZ-CZ (F3), HE*-CE* and HZ-CZ (F19), HZ-CZ (F22), HZ-CZ (F79), C (G124), HE*-CE* and HZ-CZ (F144), and C (N154).

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2,2,2-Trifluoroethanol-d2(Isotopic) (132248-58-9)

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