Etravirine D4 is the tetra-deuterated form of Etravirine which is a non-nucleoside reverse transcriptase inhibitor (NNRTI) for the treatment of HIV.

Physicochemical Properties

Molecular Formula	C20H11D4BRN6O
Molecular Weight	439.3013
Exact Mass	438.074
CAS #	1142095-93-9
Related CAS #	Etravirine;269055-15-4
PubChem CID	25264254
Appearance	White to off-white solid powder
LogP	5.371
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Heavy Atom Count	28
Complexity	609
Defined Atom Stereocenter Count	0
SMILES	[2H]C1=C(C(=C(C(=C1C#N)[2H])[2H])NC2=NC(=C(C(=N2)OC3=C(C=C(C=C3C)C#N)C)Br)N)[2H]
InChi Key	PYGWGZALEOIKDF-LNFUJOGGSA-N
InChi Code	InChI=1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27)/i3D,4D,5D,6D
Chemical Name	4-[[4-amino-5-bromo-6-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]-2,3,5,6-tetradeuteriobenzonitrile
HS Tariff Code	2934.99.9001
Storage	Powder-20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month Note: Please store this product in a sealed and protected environment (e.g. under nitrogen), avoid exposure to moisture and light.
Shipping Condition	Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)

Biological Activity

Solubility Data

Solubility (In Vitro)

DMSO : ~250 mg/mL (~569.09 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.08 mg/mL (4.73 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 20.8 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	2.2763 mL	11.3817 mL	22.7635 mL
	5 mM	0.4553 mL	2.2763 mL	4.5527 mL
	10 mM	0.2276 mL	1.1382 mL	2.2763 mL

*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.