Physicochemical Properties
| Molecular Formula | C13H14N2O4 |
| Molecular Weight | 262.261263370514 |
| Exact Mass | 262.095 |
| CAS # | 2023788-32-9 |
| PubChem CID | 154734317 |
| Appearance | White to off-white solid powder |
| LogP | 0.5 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Heavy Atom Count | 19 |
| Complexity | 396 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | O=C1CC(CC(=O)O)N1C(NC1C=CC=CC=1C)=O |
| InChi Key | NMHXECODTXNHIV-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C13H14N2O4/c1-8-4-2-3-5-10(8)14-13(19)15-9(6-11(15)16)7-12(17)18/h2-5,9H,6-7H2,1H3,(H,14,19)(H,17,18) |
| Chemical Name | 2-[1-[(2-methylphenyl)carbamoyl]-4-oxoazetidin-2-yl]acetic 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 Note: Please store this product in a sealed and protected environment (e.g. under nitrogen), avoid exposure to moisture and light. |
| 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
| Targets | α4β1 9.8 nM (IC50) |
| ln Vitro | The Jurkat E6.1 cell adhesion is greatly increased by integrin moduLator 1 (2–10 μg/mL; 30 min) [1]. In Jurkat E6.1 cells, integrin moduLator 1 (1-100 nM; 1 h) dramatically and strongly raises ERK1/2 phosphorylation [1]. In a concentration-dependent manner, integrin moduLator 1 (1 nM-10 μM; 30 min) dramatically increases HUTS-21 antibody binding to Jurkat E6.1 cells [1]. |
| References |
[1]. New β-Lactam Derivatives Modulate Cell Adhesion and Signaling Mediated by RGD-Binding and Leukocyte Integrins. J Med Chem. 2016 Nov 10;59(21):9721-9742. |
Solubility Data
| Solubility (In Vitro) | DMSO : 100 mg/mL (381.30 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 5 mg/mL (19.07 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 50.0 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: ≥ 5 mg/mL (19.07 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 50.0 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: ≥ 5 mg/mL (19.07 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 50.0 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 | 3.8130 mL | 19.0650 mL | 38.1301 mL | |
| 5 mM | 0.7626 mL | 3.8130 mL | 7.6260 mL | |
| 10 mM | 0.3813 mL | 1.9065 mL | 3.8130 mL |