Physicochemical Properties
| Molecular Formula | C23H27N3O6S |
| Molecular Weight | 473.544 |
| Exact Mass | 473.162 |
| Elemental Analysis | C, 58.34; H, 5.75; N, 8.87; O, 20.27; S, 6.77 |
| CAS # | 150725-87-4 |
| Related CAS # | 150725-87-4 |
| PubChem CID | 122044 |
| Appearance | White to off-white solid powder |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 617.5±65.0 °C at 760 mmHg |
| Flash Point | 327.3±34.3 °C |
| Vapour Pressure | 0.0±1.9 mmHg at 25°C |
| Index of Refraction | 1.593 |
| LogP | 2.22 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 10 |
| Heavy Atom Count | 33 |
| Complexity | 687 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | O=S(C1=CC=C(C(C)(C)C)C=C1)(NC2=NC=NC(OCCO)=C2OC3=CC=CC(OC)=C3)=O |
| InChi Key | ZNXOKLWCOWOECF-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C23H27N3O6S/c1-23(2,3)16-8-10-19(11-9-16)33(28,29)26-21-20(22(25-15-24-21)31-13-12-27)32-18-7-5-6-17(14-18)30-4/h5-11,14-15,27H,12-13H2,1-4H3,(H,24,25,26) |
| Chemical Name | 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(3-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide |
| Synonyms | RO462005; RO-462005; RO 462005; Ro-46-2005; Ro 46-2005; Ro46-2005 |
| 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]. In vitro characterization of Ro 46-2005, a novel synthetic non-peptide endothelin antagonist of ETA and ETBreceptors. FEBS Lett. 1993 Nov 15;334(2):210-214. [2]. Pathophysiological role of endothelin revealed by the first orally active endothelin receptor antagonist. Nature. 1993 Oct 21;365(6448):759-761. [3]. MRI Determination of the Mechanisms Underlying TNF-a-induced Changes in Cerebral Blood Volume, Tissue Water Diffusion and BBB Permeability. Proc. Intl. Soc. Mag. Reson. Med. 10 (2002) |
Solubility Data
| Solubility (In Vitro) | DMSO: ~100 mg/mL (~211.2 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (5.28 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 (5.28 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 (5.28 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 | 2.1118 mL | 10.5588 mL | 21.1175 mL | |
| 5 mM | 0.4224 mL | 2.1118 mL | 4.2235 mL | |
| 10 mM | 0.2112 mL | 1.0559 mL | 2.1118 mL |