2,6-Dimethylquinoline, a natural component from Peucedantu praeruptorum roots, is an inhibitor (blocker/antagonist) of CYP1A2 with IC50 of 3.3 µM. 2,6-Dimethylquinoline also inhibits CYP2B6 activity with IC50 of 480 µM.

Physicochemical Properties

Molecular Formula	C11H11N
Molecular Weight	157.22
Exact Mass	157.089
CAS #	877-43-0
PubChem CID	13414
Appearance	Light yellow to brown solid powder
Density	1.1±0.1 g/cm3
Boiling Point	266.5±0.0 °C at 760 mmHg
Melting Point	57-59 °C(lit.)
Flash Point	106.5±11.3 °C
Vapour Pressure	0.0±0.5 mmHg at 25°C
Index of Refraction	1.611
LogP	3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Heavy Atom Count	12
Complexity	155
Defined Atom Stereocenter Count	0
InChi Key	JJPSZKIOGBRMHK-UHFFFAOYSA-N
InChi Code	InChI=1S/C11H11N/c1-8-3-6-11-10(7-8)5-4-9(2)12-11/h3-7H,1-2H3
Chemical Name	2,6-dimethylquinoline
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

Targets

CYP1A2 3.3 μM (IC50) CYP2B6 480 μM (IC50)

References

[1]. Predictive three-dimensional quantitative structure-activity relationship of cytochrome P450 1A2 inhibitors. J Med Chem. 2005 Jun 2;48(11):3808-15. [2]. New potent and selective cytochrome P450 2B6 (CYP2B6) inhibitors based on three-dimensional quantitative structure-activity relationship (3D-QSAR) analysis. Br J Pharmacol. 2007 Apr;150(7):932-42. [3]. Studies on chemical constituents from roots of Peucedanum praeruptorum II. Zhongguo Zhong Yao Za Zhi. 2006 Aug;31(16):1333-5.

Solubility Data

Solubility (In Vitro)

DMSO: 100 mg/mL (636.05 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (15.90 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 (15.90 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 (15.90 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	6.3605 mL	31.8026 mL	63.6051 mL
	5 mM	1.2721 mL	6.3605 mL	12.7210 mL
	10 mM	0.6361 mL	3.1803 mL	6.3605 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.