Abrucomstat (3-Nitroxypropanol) works as an enzyme inhibitor that reduces rumen methanogenesis.

Physicochemical Properties

Molecular Formula	C3H7NO4
Molecular Weight	121.09
Exact Mass	139.048
CAS #	100502-66-7
PubChem CID	10011893
Appearance	Colorless liquid
LogP	0.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	8
Complexity	68.2
Defined Atom Stereocenter Count	0
SMILES	OCCCON(=O)=O
InChi Key	PTMLFFXFTRSBJW-UHFFFAOYSA-N
InChi Code	InChI=1S/C3H7NO4/c5-2-1-3-8-4(6)7/h5H,1-3H2
Chemical Name	3-hydroxypropyl nitrate
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]. 3-Nitrooxypropanol supplementation had little effect on fiber degradation and microbial colonization of forage particles when evaluated using the in situ ruminal incubation technique. J Dairy Sci. 2020 Oct;103(10):8986-8997. [2]. Early life dietary intervention in dairy calves results in a long-term reduction in methane emissions. Sci Rep. 2021 Feb 4;11(1):3003.

Solubility Data

Solubility (In Vitro)

DMSO: 100 mg/mL (825.83 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (20.65 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 2: ≥ 2.5 mg/mL (20.65 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	8.2583 mL	41.2916 mL	82.5832 mL
	5 mM	1.6517 mL	8.2583 mL	16.5166 mL
	10 mM	0.8258 mL	4.1292 mL	8.2583 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.