GPR109 receptor agonist (activator)-1 (Compound 3a) is a selective agonist of the human orphan G protein-coupled receptor GPR109b with pEC50 of 6.4. GPR109 receptor agonist (activator)-1 may be utilized in the research/study of cardiometabolic diseases.

Physicochemical Properties

Molecular Formula	C10H11N3O2
Molecular Weight	205.22
Exact Mass	205.085
CAS #	306935-41-1
PubChem CID	2736690
Appearance	Off-white to light yellow solid powder
Density	1.4±0.1 g/cm3
Boiling Point	413.9±18.0 °C at 760 mmHg
Melting Point	229-230ºC
Flash Point	204.1±21.2 °C
Vapour Pressure	0.0±1.0 mmHg at 25°C
Index of Refraction	1.655
LogP	2.05
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Heavy Atom Count	15
Complexity	257
Defined Atom Stereocenter Count	0
InChi Key	RUTVRAJKELSHCC-UHFFFAOYSA-N
InChi Code	InChI=1S/C10H11N3O2/c1-6(2)13-9-4-3-7(10(14)15)5-8(9)11-12-13/h3-6H,1-2H3,(H,14,15)
Chemical Name	1-propan-2-ylbenzotriazole-5-carboxylic acid
Synonyms	IBC-293; IBC293; IBC 293
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

References	[1]. 1-Alkyl-benzotriazole-5-carboxylic acids are highly selective agonists of the human orphan G-protein-coupled receptor GPR109b. J Med Chem. 2006 Feb 23;49(4):1227-30.
Additional Infomation	1-propan-2-yl-5-benzotriazolecarboxylic acid is a member of benzotriazoles.

Solubility Data

Solubility (In Vitro)

DMSO : ~100 mg/mL (~487.31 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (12.18 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 (12.18 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 (12.18 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	4.8728 mL	24.3641 mL	48.7282 mL
	5 mM	0.9746 mL	4.8728 mL	9.7456 mL
	10 mM	0.4873 mL	2.4364 mL	4.8728 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.