Diethyl (cyanomethyl)phosphonate is a biochemical compound that could be utilized as a biomaterial or organic/chemical reagent for biomedical research.

Physicochemical Properties

Molecular Formula	C6H12NO3P
Molecular Weight	177.14
Exact Mass	177.055
CAS #	2537-48-6
PubChem CID	75676
Appearance	Colorless to light yellow liquid（Density：1.1264 g/cm³）
Density	1.1±0.1 g/cm3
Boiling Point	305.2±0.0 °C at 760 mmHg
Flash Point	117.3±22.6 °C
Vapour Pressure	0.0±0.6 mmHg at 25°C
Index of Refraction	1.422
LogP	-0.24
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Heavy Atom Count	11
Complexity	185
Defined Atom Stereocenter Count	0
SMILES	CCOP(=O)(CC#N)OCC
InChi Key	KWMBADTWRIGGGG-UHFFFAOYSA-N
InChi Code	InChI=1S/C6H12NO3P/c1-3-9-11(8,6-5-7)10-4-2/h3-4,6H2,1-2H3
Chemical Name	2-diethoxyphosphorylacetonitrile
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

Solubility Data

Solubility (In Vitro)

DMSO: 100 mg/mL (564.53 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (14.11 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 (14.11 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 (14.11 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	5.6453 mL	28.2263 mL	56.4525 mL
	5 mM	1.1291 mL	5.6453 mL	11.2905 mL
	10 mM	0.5645 mL	2.8226 mL	5.6453 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.