Physicochemical Properties
| Molecular Formula | C18H14N4O |
| Molecular Weight | 302.3300 |
| Exact Mass | 302.117 |
| CAS # | 921625-62-9 |
| Related CAS # | Cysteine Protease inhibitor hydrochloride;2197053-49-7 |
| PubChem CID | 12000657 |
| Appearance | White to off-white solid powder |
| Density | 1.30±0.1 g/cm3 (20 °C, 760 mmHg) |
| Boiling Point | 540.9±60.0 °C (760 mmHg) |
| LogP | 3.966 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 4 |
| Heavy Atom Count | 23 |
| Complexity | 413 |
| Defined Atom Stereocenter Count | 0 |
| InChi Key | RMVQVAZRAZGSTH-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C18H14N4O/c19-11-13-4-6-14(7-5-13)15-2-1-3-16(10-15)23-18-8-9-21-17(12-20)22-18/h1-10H,11,19H2 |
| Chemical Name | 4-[3-[4-(aminomethyl)phenyl]phenoxy]pyrimidine-2-carbonitrile |
| 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
| Additional Infomation | 4-((4'-(Aminomethyl)-[1,1'-biphenyl]-3-yl)oxy)pyrimidine-2-carbonitrile has been reported in Malus pumila and Malus domestica with data available. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~50 mg/mL (~165.38 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (8.27 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 (8.27 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 (8.27 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 | 3.3076 mL | 16.5382 mL | 33.0764 mL | |
| 5 mM | 0.6615 mL | 3.3076 mL | 6.6153 mL | |
| 10 mM | 0.3308 mL | 1.6538 mL | 3.3076 mL |