Ibuprofen-d3 is a deuterium labelled form of Ibuprofen. Ibuprofen is an inhibitor (blocker/antagonist) of COX-1 and COX-2 with IC50 of 13 μM and 370 μM respectively.

Physicochemical Properties

Molecular Formula	C13H15D3O2
Molecular Weight	209.299
Exact Mass	209.149
CAS #	121662-14-4
Related CAS #	Ibuprofen;15687-27-1;(S)-(+)-Ibuprofen;51146-56-6;(S)-(+)-Ibuprofen-d3;1329643-44-8;(R)-(-)-Ibuprofen;51146-57-7;Ibuprofen sodium;31121-93-4
PubChem CID	12225947
Appearance	White to off-white solid powder
Density	1.0±0.1 g/cm3
Boiling Point	319.6±11.0 °C at 760 mmHg
Melting Point	69-71ºC
Flash Point	216.7±14.4 °C
Vapour Pressure	0.0±0.7 mmHg at 25°C
Index of Refraction	1.519
LogP	3.72
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Heavy Atom Count	15
Complexity	203
Defined Atom Stereocenter Count	0
SMILES	[2H]C([2H])([2H])C(C1=CC=C(C=C1)CC(C)C)C(=O)O
InChi Key	HEFNNWSXXWATRW-HPRDVNIFSA-N
InChi Code	InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/i3D3
Chemical Name	3,3,3-trideuterio-2-[4-(2-methylpropyl)phenyl]propanoic acid
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: This product requires protection from light (avoid light exposure) during transportation and storage.
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

References

[1]. Development of a radiochemical cyclooxygenase-1 and -2 in vitro assay for identification of natural products as inhibitors of prostaglandin biosynthesis. J Nat Prod. 1998 Jan;61(1):2-7.

Solubility Data

Solubility (In Vitro)

DMSO : ~100 mg/mL (~477.78 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (11.94 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (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 25.0 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 2.5 mg/mL (11.94 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (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 25.0 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. Solubility in Formulation 3: ≥ 2.5 mg/mL (11.94 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 25.0 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	4.7778 mL	23.8892 mL	47.7783 mL
	5 mM	0.9556 mL	4.7778 mL	9.5557 mL
	10 mM	0.4778 mL	2.3889 mL	4.7778 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.