Physicochemical Properties
| Molecular Formula | C16H20FN3O4S |
| Molecular Weight | 369.41 |
| Exact Mass | 369.115 |
| CAS # | 168828-60-2 |
| PubChem CID | 465952 |
| Appearance | Typically exists as solid at room temperature |
| Density | 1.5±0.1 g/cm3 |
| Boiling Point | 698.8±55.0 °C at 760 mmHg |
| Flash Point | 376.4±31.5 °C |
| Vapour Pressure | 0.0±2.2 mmHg at 25°C |
| Index of Refraction | 1.645 |
| LogP | -1.2 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 4 |
| Heavy Atom Count | 25 |
| Complexity | 540 |
| Defined Atom Stereocenter Count | 1 |
| SMILES | C(NC[C@@H]1OC(=O)N(C2=CC=C(N3CCS(=O)CC3)C(F)=C2)C1)(=O)C |
| InChi Key | WNRIDZUNMXATND-ZDUSSCGKSA-N |
| InChi Code | InChI=1S/C16H20FN3O4S/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-25(23)7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1 |
| Chemical Name | N-[[(5S)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide |
| 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
| ln Vitro | PNU-101603 (compound 7, 21 days) inhibits M. action against tuberculosis[2]. |
| Cell Assay |
Cell Viability Assay[2] Cell Types: M. tuberculosis Tested Concentrations: 0-1 μg/mL approximately Incubation Duration: 21 days Experimental Results: Inhibited M. tuberculosis with a MIC value ≤0.125 μg/mL. |
| References |
[1]. Reddy VM, et al. SQ109 and PNU-100480 interact to kill Mycobacterium tuberculosis in vitro. J Antimicrob Chemother. 2012 May;67(5):1163-6. [2]. Barbachyn MR, et al. Identification of a novel oxazolidinone (U-100480) with potent antimycobacterial activity. J Med Chem. 1996 Feb 2;39(3):680-5. |
Solubility Data
| Solubility (In Vitro) | DMSO : 100 mg/mL (270.70 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (6.77 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 (6.77 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 (6.77 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 | 2.7070 mL | 13.5351 mL | 27.0702 mL | |
| 5 mM | 0.5414 mL | 2.7070 mL | 5.4140 mL | |
| 10 mM | 0.2707 mL | 1.3535 mL | 2.7070 mL |