Physicochemical Properties
| Molecular Formula | C20H22N4O |
| Molecular Weight | 334.4149 |
| Exact Mass | 334.18 |
| CAS # | 345651-04-9 |
| PubChem CID | 12796039 |
| Appearance | White to off-white solid powder |
| LogP | 3.1 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 4 |
| Heavy Atom Count | 25 |
| Complexity | 407 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | O([H])C([H])([H])C([H])([H])N1C([H])([H])C([H])([H])N(C2C3=C([H])C([H])=C([H])C([H])=C3N=C(C3C([H])=C([H])C([H])=C([H])C=3[H])N=2)C([H])([H])C1([H])[H] |
| InChi Key | DPFKMYSBAMEGQK-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C20H22N4O/c25-15-14-23-10-12-24(13-11-23)20-17-8-4-5-9-18(17)21-19(22-20)16-6-2-1-3-7-16/h1-9,25H,10-15H2 |
| Chemical Name | 2-[4-(2-phenylquinazolin-4-yl)piperazin-1-yl]ethanol |
| Synonyms | BVDV-IN-1 |
| 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 | In the BVDV RNA-dependent RNA polymerase (RdRp), BVDV-IN-1 (compound 1.9) attaches itself to a hydrophobic pocket[1]. In vitro, TSC-resistant BVDV variants cannot replicate when BVDV-IN-1 is present[1]. |
| References |
[1]. Design and Optimization of Quinazoline Derivatives: New Non-nucleoside Inhibitors of Bovine Viral Diarrhea Virus. Front Chem. 2020 Dec 10;8:590235. |
Solubility Data
| Solubility (In Vitro) |
DMSO : 67~250 mg/mL (200.4~747.6 mM) Ethanol : ~34 mg/mL (~101.7 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (6.22 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 20.8 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: ≥ 2.08 mg/mL (6.22 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 20.8 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: ≥ 2.08 mg/mL (6.22 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 | 2.9903 mL | 14.9517 mL | 29.9034 mL | |
| 5 mM | 0.5981 mL | 2.9903 mL | 5.9807 mL | |
| 10 mM | 0.2990 mL | 1.4952 mL | 2.9903 mL |