Physicochemical Properties
| Molecular Formula | C11H11NO5 |
| Molecular Weight | 237.21 |
| Exact Mass | 237.064 |
| CAS # | 4631-12-3 |
| PubChem CID | 205448 |
| Appearance | White to off-white solid powder |
| Density | 1.404g/cm3 |
| Boiling Point | 502ºC at 760 mmHg |
| Flash Point | 257.4ºC |
| Index of Refraction | 1.588 |
| LogP | 0.735 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 5 |
| Heavy Atom Count | 17 |
| Complexity | 309 |
| Defined Atom Stereocenter Count | 1 |
| SMILES | C(NC(C(O)=O)CC(O)=O)(=O)C1C=CC=CC=1 |
| InChi Key | DJLTZJGULPLVOA-QMMMGPOBSA-N |
| InChi Code | InChI=1S/C11H11NO5/c13-9(14)6-8(11(16)17)12-10(15)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,15)(H,13,14)(H,16,17)/t8-/m0/s1 |
| Chemical Name | (2S)-2-benzamidobutanedioic acid |
| Synonyms | L-N-Benzoylaspartic acid; L-Aspartic acid, N-benzoyl- |
| 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 | It has been shown that N-benzoyl-L-aspartic acids produce internal anhydrides rather than oxazolones in aqueous acetic anhydride solutions, where they are resistant to racemization [2]. |
| References |
[1]. Friedrichs J, et, al. Novel glucosinolate metabolism in larvae of the leaf beetle Phaedon cochleariae. Insect Biochem Mol Biol. 2020 Sep;124:103431. [2]. BARKER CC, et, al. The Dehydration and Racemisation of N-Acyl-L-aspartic Acids by Acetic Anhydride. Journal of the Chemical Society. 1953. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~250 mg/mL (~1053.92 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: 2.08 mg/mL (8.77 mM) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), suspension solution; with sonication. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 20.8 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: ≥ 2.08 mg/mL (8.77 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 20.8 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: ≥ 2.08 mg/mL (8.77 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 20.8 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 | 4.2157 mL | 21.0784 mL | 42.1567 mL | |
| 5 mM | 0.8431 mL | 4.2157 mL | 8.4313 mL | |
| 10 mM | 0.4216 mL | 2.1078 mL | 4.2157 mL |