nAChR-IN-1 (2,2,6,6-Tetramethylpiperidin-4-yl heptanoate) is a tetramethylpiperidinyl enanthate and a selective nicotinic acetylcholine receptor (nAChR) inhibitor. Inhibits nicotinic acetylcholine receptors lacking α5, α6, or β3 subunits. nAChR-IN-1 has the effect of preventing nerve damage and may be utilized to study nicotinic acetylcholine receptor dysfunction or neurological disorders.

Physicochemical Properties

Molecular Formula	C16H31NO2
Molecular Weight	269.429
Exact Mass	305.212
Elemental Analysis	C, 71.33; H, 11.60; N, 5.20; O, 11.88
CAS #	849461-90-1
Related CAS #	nAChR-IN-1 hydrochloride;849461-91-2
PubChem CID	11207937
Appearance	Colorless to light yellow liquid
Boiling Point	356.5ºC at 760 mmHg
Flash Point	169.4ºC
LogP	4.94
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	7
Heavy Atom Count	19
Complexity	281
Defined Atom Stereocenter Count	0
SMILES	Cl.CCCCCCC(OC1CC(C)(C)NC(C)(C)C1)=O
InChi Key	PWWKJRFUJIFGGD-UHFFFAOYSA-N
InChi Code	InChI=1S/C16H31NO2/c1-6-7-8-9-10-14(18)19-13-11-15(2,3)17-16(4,5)12-13/h13,17H,6-12H2,1-5H3
Chemical Name	(2,2,6,6-tetramethylpiperidin-4-yl) heptanoate
Synonyms	nAChR-IN-1 ;TMPH; TMPH inhibitor;
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

ln Vitro	Based on the reduction of net value of three distinct paired combinations (α3β4, α4β2), α3β2), and α7 homomeric neurons (nAChR), the IC50 (area) were 390, 1.2, 110, 75, 440, 460, 430, 2.7, 1.0, respectively. nAChR-IN-1 (100 nM) suppresses nAChR by 90%. accountable for the ACh responses at 1.4 and 18.3 nM [1].
ln Vivo	In a time-dependent way, nAChR-IN-1 (20 mg/kg; subcutaneous injection; single dosage) improves mice's hypokinesia and hypothermia caused by nicotine [1].
Animal Protocol	Animal/Disease Models: Nicotine-induced mouse model [1] Doses: 20 mg/kg Route of Administration: subcutaneous injection; single dose; 15 minutes before injection of nicotine (1.5 mg/kg) Experimental Results: Mouse activity increased even with nicotine Caused reduction in motor activity. Has no effect on body temperature. Animal/Disease Models: Mouse tail flick and hot plate model [1] Doses: 0, 0.1, 1, 5 mg/kg Route of Administration: subcutaneous injection; single dose Experimental Results: block the analgesic effect of nicotine in the hot plate. Time-dependent blockade of nicotine-induced analgesia.
References	[1]. Compositions et methodes d'inhibition selective des recepteurs nicotiniques de l'acetylcholine. WO2005032479A2.
Additional Infomation	Heptanoic acid (2,2,6,6-tetramethyl-4-piperidinyl) ester is a fatty acid ester.

Solubility Data

Solubility (In Vitro)

DMSO : ~100 mg/mL (~371.17 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (9.28 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 (9.28 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 (9.28 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	3.7115 mL	18.5577 mL	37.1154 mL
	5 mM	0.7423 mL	3.7115 mL	7.4231 mL
	10 mM	0.3712 mL	1.8558 mL	3.7115 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.