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Product Overview

Product Code

TRC-H941822

CAS Number

1189857-89-3

Product Format

Neat

Molecular Formula

C14 D4 H5 Cl F3 N O3

Molecular Weight

335.699

Product Categories

TRC

Product Type

Stable Isotope Labelled

Unlabelled CAS Number

205754-50-3

Product Information

Chemical Data

Analyte Name

rac 7-Hydroxy Efavirenz-d4 (Major)

CAS Number

1189857-89-3

Molecular Formula

C14 D4 H5 Cl F3 N O3

Molecular Weight

335.699

Accurate Mass

335.047

SMILES

[2H]C1([2H])C(C#CC2(OC(=O)Nc3cc(O)c(Cl)cc23)C(F)(F)F)C1([2H])[2H]

InChI

InChI=1S/C14H9ClF3NO3/c15-9-5-8-10(6-11(9)20)19-12(21)22-13(8,14(16,17)18)4-3-7-1-2-7/h5-7,20H,1-2H2,(H,19,21)/i1D2,2D2

IUPAC

6-chloro-7-hydroxy-4-[2-(2,2,3,3-tetradeuteriocyclopropyl)ethynyl]-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one

Unlabelled CAS Number

205754-50-3

SIL Type

Deuterium

Product Data

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat

Product Description

An isotope labelled metabolite of Efavirenz (E425000) (minor).A representative lot was 84% d4, 12% d5, 2% d3 and 1% d6.

References: Gorski, J., et al.: Biochem. Pharmacol., 47, 1643 (1994), Desta, Z., et al.: J. Pharmacol. Exp. Ther., 285, 428 (1998), Langmann, P., et al.: Eur. J. Med. Res., 7, 309 (2002), Chang, T., et al.: Drug Metab. Dispos., 31, 7 (2003),

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