Physicochemical Properties
| Molecular Formula | C17H20N8O2S |
| Molecular Weight | 400.458100318909 |
| Exact Mass | 400.142 |
| CAS # | 2401057-12-1 |
| PubChem CID | 141761076 |
| Appearance | White to off-white solid powder |
| LogP | -0.4 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 5 |
| Heavy Atom Count | 28 |
| Complexity | 738 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | N1(S(C(C)C)(=O)=O)CC(N2C=C(C3N=CN=C4NC=CC4=3)C(N)=N2)(CC#N)C1 |
| InChi Key | OUXYFMCMGWQWQF-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C17H20N8O2S/c1-11(2)28(26,27)24-8-17(9-24,4-5-18)25-7-13(15(19)23-25)14-12-3-6-20-16(12)22-10-21-14/h3,6-7,10-11H,4,8-9H2,1-2H3,(H2,19,23)(H,20,21,22) |
| Chemical Name | 2-[3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-propan-2-ylsulfonylazetidin-3-yl]acetonitrile |
| 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
| References |
[1]. WHO Drug Information-World Health Organization (WHO). |
Solubility Data
| Solubility (In Vitro) | DMSO : ~125 mg/mL (~312.14 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (5.19 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 | 2.4971 mL | 12.4856 mL | 24.9713 mL | |
| 5 mM | 0.4994 mL | 2.4971 mL | 4.9943 mL | |
| 10 mM | 0.2497 mL | 1.2486 mL | 2.4971 mL |