Physicochemical Properties
| Molecular Formula | C9H14N4O3 |
| Molecular Weight | 226.23246 |
| Exact Mass | 226.106 |
| CAS # | 6497-78-5 |
| Related CAS # | 6497-78-5 |
| PubChem CID | 23274333 |
| Appearance | White to off-white solid powder |
| Density | 1.4±0.0 g/cm3 |
| Boiling Point | 443.0±0.0 °C at 760 mmHg |
| Flash Point | 221.7±0.0 °C |
| Vapour Pressure | 0.0±0.0 mmHg at 25°C |
| Index of Refraction | 1.637 |
| LogP | -0.34 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 3 |
| Heavy Atom Count | 16 |
| Complexity | 239 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | C(CN1C=C(N=C1)[N+](=O)[O-])N2CCOCC2 |
| InChi Key | VDZAAIIQCHGJAD-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C9H14N4O3/c14-13(15)9-7-12(8-10-9)2-1-11-3-5-16-6-4-11/h7-8H,1-6H2 |
| Chemical Name | 4-[2-(4-nitroimidazol-1-yl)ethyl]morpholine |
| 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
| References |
[1]. Structure-activity relationships in the development of hypoxic cell radiosensitizers. III. Effects of basic substituents in nitroimidazole sidechains. Int J Radiat Biol Relat Stud Phys Chem Med. 1980 Dec;38(6):613-26. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~125 mg/mL (~552.54 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (9.19 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 (9.19 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 (9.19 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 | 4.4203 mL | 22.1014 mL | 44.2028 mL | |
| 5 mM | 0.8841 mL | 4.4203 mL | 8.8406 mL | |
| 10 mM | 0.4420 mL | 2.2101 mL | 4.4203 mL |