Physicochemical Properties
| Molecular Formula | C₃₂H₆₃NO₁₆ |
| Molecular Weight | 717.84 |
| Exact Mass | 717.414 |
| CAS # | 1415981-79-1 |
| PubChem CID | 51341057 |
| Appearance | Colorless to light yellow liquid |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 736.3±60.0 °C at 760 mmHg |
| Flash Point | 399.1±32.9 °C |
| Vapour Pressure | 0.0±5.2 mmHg at 25°C |
| Index of Refraction | 1.469 |
| LogP | -3.01 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 16 |
| Rotatable Bond Count | 41 |
| Heavy Atom Count | 49 |
| Complexity | 713 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | O(C(NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)=O)C(C)(C)C |
| InChi Key | QMJVJXMTYZIZKH-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C32H63NO16/c1-32(2,3)49-31(36)33-5-7-38-9-11-40-13-15-42-17-19-44-21-23-46-25-27-48-29-28-47-26-24-45-22-20-43-18-16-41-14-12-39-10-8-37-6-4-30(34)35/h4-29H2,1-3H3,(H,33,36)(H,34,35) |
| Chemical Name | 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid |
| Synonyms | BocNHPEG12CH2CH2COOH; Boc NH PEG12 CH2CH2COOH |
| 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: This product requires protection from light (avoid light exposure) during transportation and storage. |
| 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 | One ligand is for an E3 ubiquitin ligase, and the other is for the target protein; these two ligands are joined by a linker to form PROTACs. The intracellular ubiquitin-proteasome system is utilized by PROTACs to specifically destroy target proteins[1]. |
| References |
[1]. Small-molecule PROTACs: An emerging and promising approach for the development of targeted therapy drugs. EBioMedicine. 2018 Oct;36:553-562. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~100 mg/mL (~139.31 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (3.48 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 25.0 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: ≥ 2.5 mg/mL (3.48 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 25.0 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: ≥ 2.5 mg/mL (3.48 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 25.0 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 | 1.3931 mL | 6.9653 mL | 13.9307 mL | |
| 5 mM | 0.2786 mL | 1.3931 mL | 2.7861 mL | |
| 10 mM | 0.1393 mL | 0.6965 mL | 1.3931 mL |