Nicotinamide-d4 is the deuterated form of Nicotinamide. Nicotinamide is a B3 vitamin that plays an important role in cellular physiology by promoting NAD+ redox homeostasis and providing NAD+ as a substrate for a class of enzymes that catalyze non-redox reactions. Nicotinamide is a SIRT1 inhibitor.

Physicochemical Properties

Molecular Formula	C6H2D4N2O
Molecular Weight	126.15
Exact Mass	126.073
CAS #	347841-88-7
Related CAS #	Nicotinamide;98-92-0
PubChem CID	15554909
Appearance	White to off-white solid powder
Density	1.245g/cm3
Boiling Point	334.411ºC at 760 mmHg
Melting Point	125-127ºC
Flash Point	156.047ºC
Index of Refraction	1.57
LogP	0.88
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	9
Complexity	114
Defined Atom Stereocenter Count	0
SMILES	[2H]C1=C(C(=C(N=C1[2H])[2H])C(=O)N)[2H]
InChi Key	DFPAKSUCGFBDDF-RHQRLBAQSA-N
InChi Code	InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)/i1D,2D,3D,4D
Chemical Name	2,4,5,6-tetradeuteriopyridine-3-carboxamide
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	Drug compounds have included stable heavy isotopes of carbon, hydrogen, and other elements, mostly as quantitative tracers while the drugs were being developed. Because deuteration may have an effect on a drug's pharmacokinetics and metabolic properties, it is a cause for concern [1].
References	[1]. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53(2):211-216. [2]. Nicotinamide prevents apoptosis in human cortical neuronal cells. Toxicol Mech Methods. 2006;16(4):173-80. [3]. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019 Feb;53(2):211-216.

Solubility Data

Solubility (In Vitro)

DMSO : 100 mg/mL (792.71 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (19.82 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 (19.82 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 (19.82 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	7.9271 mL	39.6354 mL	79.2707 mL
	5 mM	1.5854 mL	7.9271 mL	15.8541 mL
	10 mM	0.7927 mL	3.9635 mL	7.9271 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.