Physicochemical Properties
Molecular Formula | C18H32D2O2 |
Molecular Weight | 282.46136 |
Exact Mass | 284.268 |
CAS # | 5711-29-5 |
Related CAS # | Oleic acid;112-80-1 |
PubChem CID | 13011408 |
Appearance | Colorless to light yellow liquid |
Density | 0.896 g/mL at 25ºC |
Boiling Point | 192-195ºC/1.2 mmHg(lit.) |
Melting Point | 13.4ºC(lit.) |
LogP | 6.108 |
Hydrogen Bond Donor Count | 1 |
Hydrogen Bond Acceptor Count | 2 |
Rotatable Bond Count | 15 |
Heavy Atom Count | 20 |
Complexity | 234 |
Defined Atom Stereocenter Count | 0 |
SMILES | CCCCCCCCC=CCCCCCCCC(=O)O |
InChi Key | ZQPPMHVWECSIRJ-FGFBQCSHSA-N |
InChi Code | InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-/i9D,10D |
Chemical Name | (Z)-9,10-dideuteriooctadec-9-enoic acid |
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. |
Solubility Data
Solubility (In Vitro) | DMSO : 100 mg/mL (351.53 mM) |
Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (8.79 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 (8.79 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 (8.79 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 | 3.5403 mL | 17.7016 mL | 35.4032 mL | |
5 mM | 0.7081 mL | 3.5403 mL | 7.0806 mL | |
10 mM | 0.3540 mL | 1.7702 mL | 3.5403 mL |