1-Ethynylpyrene is an inhibitor (blocker/antagonist) of cytochrome P450 1A1, 1A2 and 2B1 with IC50 of 0.18, 0.32 and 0.04 μM respectively. 1-Ethynylpyrene is a click chemical reagent. It contains Alkyne groups and could undergo CuAAc (copper-catalyzed azide-alkyne cycloaddition reaction) with compounds bearing an Azide group.

Physicochemical Properties

Molecular Formula	C18H10
Molecular Weight	226.27
Exact Mass	226.078
CAS #	34993-56-1
PubChem CID	154905
Appearance	Light yellow to brown solid powder
Density	1.2±0.1 g/cm3
Boiling Point	410.6±14.0 °C at 760 mmHg
Melting Point	113-115ºC
Flash Point	194.9±14.2 °C
Vapour Pressure	0.0±0.5 mmHg at 25°C
Index of Refraction	1.807
LogP	5.35
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	1
Heavy Atom Count	18
Complexity	373
Defined Atom Stereocenter Count	0
InChi Key	VEBUBSLYGRMOSZ-UHFFFAOYSA-N
InChi Code	InChI=1S/C18H10/c1-2-12-6-7-15-9-8-13-4-3-5-14-10-11-16(12)18(15)17(13)14/h1,3-11H
Chemical Name	1-ethynylpyrene
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
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

ln Vitro	1-Ethynylpyrene has a Kis of 0.32 and 0.04 μM, respectively, and shows action against P450 1A2 and 2B1[1].
References	[1]. Ethynyl and Propynylpyrene Inhibitors of Cytochrome P450. J Chem Crystallogr. 2010 Apr 1;40(4):343-352.

Solubility Data

Solubility (In Vitro)

DMSO: 9.09 mg/mL (40.17 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 0.91 mg/mL (4.02 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 9.1 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: 0.91 mg/mL (4.02 mM) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), suspension solution; with ultrasonication. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 9.1 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.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	4.4195 mL	22.0975 mL	44.1950 mL
	5 mM	0.8839 mL	4.4195 mL	8.8390 mL
	10 mM	0.4419 mL	2.2097 mL	4.4195 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.