Physicochemical Properties
| Molecular Formula | 364 |
| Molecular Weight | C18H19ClFN3O2 |
| Exact Mass | 363.115 |
| CAS # | 1269815-17-9 |
| PubChem CID | 50991505 |
| Appearance | Light yellow to yellow solid powder |
| LogP | 4.466 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 4 |
| Heavy Atom Count | 25 |
| Complexity | 456 |
| Defined Atom Stereocenter Count | 1 |
| SMILES | COC1=C(C=C(C=C1)F)C2=CC(=NC=C2Cl)NC(=O)[C@@H]3CCCNC3 |
| InChi Key | AHMKHNVZGOQLRQ-LLVKDONJSA-N |
| InChi Code | InChI=1S/C18H19ClFN3O2/c1-25-16-5-4-12(20)7-14(16)13-8-17(22-10-15(13)19)23-18(24)11-3-2-6-21-9-11/h4-5,7-8,10-11,21H,2-3,6,9H2,1H3,(H,22,23,24)/t11-/m1/s1 |
| Chemical Name | (3R)-N-[5-chloro-4-(5-fluoro-2-methoxyphenyl)pyridin-2-yl]piperidine-3-carboxamide |
| 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]. Heteroaryl compounds as kinase inhibitors. 2011, WO2011026917A1. |
Solubility Data
| Solubility (In Vitro) | DMSO : ≥ 100 mg/mL (~274.87 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 3.25 mg/mL (8.93 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 32.5 mg/mL clear DMSO stock solution to 400 μL of PEG300 and mix evenly; then add 50 μL of Tween-80 to the above solution and mix evenly; then add 450 μL of 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: ≥ 3.25 mg/mL (8.93 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 32.5 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: ≥ 3.25 mg/mL (8.93 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 32.5 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.) |