Nicotelline (Nicotellin) is an alkaloid related to nicotine and a weak inhibitor of human cDNA expression of cytochrome P-450 2A6 (CYP2A6). CYP2A6 mediates coumarin 7-hydroxylation, and Nicotelline has no significant inhibitory effect at 300 μM. Nicotelline can also be used as a tracer and biomarker for particulate matter (PM) in tobacco smoke.

Physicochemical Properties

Molecular Formula	C15H11N3
Molecular Weight	233.27
Exact Mass	235.111
CAS #	494-04-2
Related CAS #	Nicotelline-d9;2469258-18-0
PubChem CID	68123
Appearance	Brown to orange solid powder
Density	1.168 g/cm3
Boiling Point	416.8ºC at 760 mmHg
Melting Point	147-149ºC
Flash Point	190.9ºC
Vapour Pressure	9.02E-07mmHg at 25°C
Index of Refraction	1.615
LogP	2.972
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	18
Complexity	256
Defined Atom Stereocenter Count	0
InChi Key	OILSPHJMIPYURT-UHFFFAOYSA-N
InChi Code	InChI=1S/C15H11N3/c1-3-13(10-16-6-1)12-5-8-18-15(9-12)14-4-2-7-17-11-14/h1-11H
Chemical Name	2,4-dipyridin-3-ylpyridine
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	CYP26 ≥300 μM (Ki)
References	[1]. Nicotine-related alkaloids and metabolites as inhibitors of human cytochrome P-450 2A6. Biochem Pharmacol. 2004 Feb 15;67(4):751-6. [2]. Nicotelline: a proposed biomarker and environmental tracer for particulate matter derived from tobacco smoke. Chem Res Toxicol. 2013 Nov 18;26(11):1615-31.
Additional Infomation	Nicotelline has been reported in Nicotiana tabacum with data available.

Solubility Data

Solubility (In Vitro)

DMSO: 100 mg/mL (428.69 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (10.72 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 (10.72 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.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	4.2869 mL	21.4344 mL	42.8688 mL
	5 mM	0.8574 mL	4.2869 mL	8.5738 mL
	10 mM	0.4287 mL	2.1434 mL	4.2869 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.