Ivabradine metabolite N-Demethyl Ivabradine hydrochloride is the N-demethylated metabolite of ivabradine (S-16257; S16257; S 16257; Corlentor; Coralan; Procoralan; Coraxan; Ivabid; Bradia), which is a cardiac pacemaker current (If) inhibitor and a medication approved in 2015 for the management of stable heart-related chest pain and heart failure.

Physicochemical Properties

Molecular Formula	C26H34N2O5.HCL
Molecular Weight	491.0195
Exact Mass	490.223
CAS #	1246638-08-3
Related CAS #	N-Demethyl Ivabradine-d6 hydrochloride;Ivabradine hydrochloride;148849-67-6;Ivabradine-d6 hydrochloride;2070009-63-9;Ivabradine-d3 hydrochloride;1217809-61-4
PubChem CID	66672699
Appearance	White to off-white solid powder
LogP	4.098
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	10
Heavy Atom Count	34
Complexity	634
Defined Atom Stereocenter Count	1
SMILES	COC1=C(C=C2CC(=O)N(CCC2=C1)CCCNC[C@H]3CC4=CC(=C(C=C34)OC)OC)OC.Cl
InChi Key	MIIIKWNQFDQJGS-VEIFNGETSA-N
InChi Code	InChI=1S/C26H34N2O5.ClH/c1-30-22-11-17-6-9-28(26(29)14-18(17)12-23(22)31-2)8-5-7-27-16-20-10-19-13-24(32-3)25(33-4)15-21(19)20;/h11-13,15,20,27H,5-10,14,16H2,1-4H3;1H/t20-;/m1./s1
Chemical Name	3-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
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: Please store this product in a sealed and protected environment, avoid exposure to moisture.
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

Solubility Data

Solubility (In Vitro)

DMSO : ~66.67 mg/mL (~135.78 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (5.09 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 (5.09 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	2.0366 mL	10.1829 mL	20.3658 mL
	5 mM	0.4073 mL	2.0366 mL	4.0732 mL
	10 mM	0.2037 mL	1.0183 mL	2.0366 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.