Physicochemical Properties
| Molecular Formula | C₁₃H₁₄N₂O₄S₂ |
| Molecular Weight | 326.39 |
| Exact Mass | 327.047 |
| CAS # | 107348-47-0 |
| PubChem CID | 129538 |
| Appearance | White to off-white solid powder |
| Density | 1.43g/cm3 |
| Boiling Point | 468.8ºC at 760mmHg |
| Flash Point | 237.3ºC |
| Vapour Pressure | 5.81E-09mmHg at 25°C |
| Index of Refraction | 1.634 |
| LogP | 0.547 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 7 |
| Heavy Atom Count | 21 |
| Complexity | 403 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | CC(SSC1=NC=CC=C1)CC(ON2C(CCC2=O)=O)=O |
| InChi Key | VQZYZXLBKBUOHE-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C13H14N2O4S2/c1-9(20-21-10-4-2-3-7-14-10)8-13(18)19-15-11(16)5-6-12(15)17/h2-4,7,9H,5-6,8H2,1H3 |
| Chemical Name | (2,5-dioxopyrrolidin-1-yl) 3-(pyridin-2-yldisulfanyl)butanoate |
| Synonyms | PPCNHS ester; PPC NHS ester |
| 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 | ADC cytotoxins are connected to antibodies through an ADC connector to form ADCs [1]. |
| References | [1]. Beck A, et al. Strategies and challenges for the next generation of antibody-drug conjugates. Nat Rev Drug Discov. 2017 May;16(5):315-337. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~100 mg/mL (~306.38 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (7.66 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 (7.66 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 (7.66 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 | 3.0638 mL | 15.3191 mL | 30.6382 mL | |
| 5 mM | 0.6128 mL | 3.0638 mL | 6.1276 mL | |
| 10 mM | 0.3064 mL | 1.5319 mL | 3.0638 mL |