Physicochemical Properties
| Molecular Formula | C6H3D10NO2 |
| Molecular Weight | 141.23 |
| Exact Mass | 141.157 |
| CAS # | 29909-01-1 |
| Related CAS # | (±)-Leucine;328-39-2 |
| PubChem CID | 16213561 |
| Appearance | White to off-white solid powder |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 225.8±23.0 °C at 760 mmHg |
| Melting Point | 293-296ºC (subl.)(lit.) |
| Flash Point | 90.3±22.6 °C |
| Vapour Pressure | 0.0±0.9 mmHg at 25°C |
| Index of Refraction | 1.463 |
| LogP | 0.73 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Heavy Atom Count | 9 |
| Complexity | 101 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | [2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])(C(=O)O)N |
| InChi Key | ROHFNLRQFUQHCH-SHJFKSRGSA-N |
| InChi Code | InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/i1D3,2D3,3D2,4D,5D |
| Chemical Name | 2-amino-2,3,3,4,5,5,5-heptadeuterio-4-(trideuteriomethyl)pentanoic 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. [2]. Attractiveness of tobacco budworm females altered by oral chemosterilants and dietary additives. Journal of Chemical Ecology. 1977 Mar; 127-131. |
Solubility Data
| Solubility (In Vitro) | H2O : 12.5 mg/mL (88.51 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: 10 mg/mL (70.81 mM) in PBS (add these co-solvents sequentially from left to right, and one by one), clear solution; with sonication.  (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 7.0806 mL | 35.4032 mL | 70.8065 mL | |
| 5 mM | 1.4161 mL | 7.0806 mL | 14.1613 mL | |
| 10 mM | 0.7081 mL | 3.5403 mL | 7.0806 mL |