Physicochemical Properties
| Molecular Formula | 13C5H9NO2 |
| Molecular Weight | 120.09 |
| Exact Mass | 120.08 |
| CAS # | 201740-83-2 |
| Related CAS # | L-Proline;147-85-3 |
| PubChem CID | 71309553 |
| Appearance | White to off-white solid powder |
| Density | 1.2±0.1 g/cm3 |
| Melting Point | 228℃ (dec.) (lit.) |
| Index of Refraction | 1.487 |
| LogP | -2.5 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Heavy Atom Count | 8 |
| Complexity | 103 |
| Defined Atom Stereocenter Count | 1 |
| SMILES | [13CH2]1[13CH2][13C@H](N[13CH2]1)[13C](=O)O |
| InChi Key | ONIBWKKTOPOVIA-JRGPAWSWSA-N |
| InChi Code | InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1+1,2+1,3+1,4+1,5+1 |
| Chemical Name | (2S)-(2,3,4,5-13C4)azolidine-2-carboxylic 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. |
| Additional Infomation | Proline_13C5 is a proline derivative and a (13)C-modified compound. |
Solubility Data
| Solubility (In Vitro) | H2O: 125 mg/mL (1040.89 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: 100 mg/mL (832.71 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 | 8.3271 mL | 41.6354 mL | 83.2709 mL | |
| 5 mM | 1.6654 mL | 8.3271 mL | 16.6542 mL | |
| 10 mM | 0.8327 mL | 4.1635 mL | 8.3271 mL |