NSC95682 (6-Bromo-2-hydroxy-3-methoxybenzaldehyde), IRE-lα inhibitor compound 3-5, is a new and powerful IRE-1α inhibitor with an IC50 of 0.08 μM. It was taken from patent WO 2008154484 A1.
Physicochemical Properties
| Molecular Formula | C8H7BRO3 |
| Molecular Weight | 231.0434 |
| Exact Mass | 229.958 |
| CAS # | 20035-41-0 |
| Related CAS # | 20035-41-0 |
| PubChem CID | 262237 |
| Appearance | Light yellow to yellow solid |
| Density | 1.653g/cm3 |
| Boiling Point | 282.1ºC at 760mmHg |
| Melting Point | 102-105 °C(lit.) |
| Flash Point | 124.4ºC |
| Vapour Pressure | 0.00201mmHg at 25°C |
| Index of Refraction | 1.622 |
| LogP | 1.975 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Heavy Atom Count | 12 |
| Complexity | 162 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | BrC1C([H])=C([H])C(=C(C=1C([H])=O)O[H])OC([H])([H])[H] |
| InChi Key | JUPJZUTYDWXZAQ-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C8H7BrO3/c1-12-7-3-2-6(9)5(4-10)8(7)11/h2-4,11H,1H3 |
| Chemical Name | 6-bromo-2-hydroxy-3-methoxybenzaldehyde |
| Synonyms | 6-Bromo-2-hydroxy-3-methoxybenzaldehyde; NSC-95682; NSC 95682; NSC95682 |
| 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
| Targets | IRE-1α (IC50 = 0.08 μM) |
| References |
[1]. Ire-1a inhibitors. WO 2008154484 A1 |
Solubility Data
| Solubility (In Vitro) |
DMSO: ~46~100 mg/mL (199.1~432.8 mM) Ethanol: ~12 mg/mL (~51.9 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (10.82 mM) (saturation unknown) in 10% DMSO + 40% PEG300 +5% Tween-80 + 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. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 4.3283 mL | 21.6413 mL | 43.2825 mL | |
| 5 mM | 0.8657 mL | 4.3283 mL | 8.6565 mL | |
| 10 mM | 0.4328 mL | 2.1641 mL | 4.3283 mL |