Physicochemical Properties
| Molecular Formula | C13H19NO2 |
| Molecular Weight | 221.30 |
| Exact Mass | 221.142 |
| CAS # | 1859-49-0 |
| PubChem CID | 6994933 |
| Appearance | White to off-white solid powder |
| LogP | 2.666 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 6 |
| Heavy Atom Count | 16 |
| Complexity | 212 |
| Defined Atom Stereocenter Count | 2 |
| SMILES | CC[C@H](C)[C@@H](C(=O)O)NCC1=CC=CC=C1 |
| InChi Key | GPAVORZIWQTJJQ-JQWIXIFHSA-N |
| InChi Code | InChI=1S/C13H19NO2/c1-3-10(2)12(13(15)16)14-9-11-7-5-4-6-8-11/h4-8,10,12,14H,3,9H2,1-2H3,(H,15,16)/t10-,12-/m0/s1 |
| Chemical Name | (2S,3S)-2-(benzylamino)-3-methylpentanoic 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 | Commercial ergot supplements have been made from amino acids and their derivatives. They affect the release of anabolic hormones, the availability of fuel for activity, the ability to think clearly under pressure, and the prevention of muscular damage brought on by exertion. They are regarded as advantageous synergistic food ingredients [1]. |
| References |
[1]. Effects of amino acid derivatives on physical, mental, and physiological activities. Crit Rev Food Sci Nutr. 2015;55(13):1793-1144. |
Solubility Data
| Solubility (In Vitro) | DMSO: 9.09 mg/mL (41.08 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 0.91 mg/mL (4.11 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 9.1 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: ≥ 0.91 mg/mL (4.11 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 9.1 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 | 4.5188 mL | 22.5938 mL | 45.1875 mL | |
| 5 mM | 0.9038 mL | 4.5188 mL | 9.0375 mL | |
| 10 mM | 0.4519 mL | 2.2594 mL | 4.5188 mL |