HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
5-Nitrobenzo[D]Oxazole-2-Thiol
Ilaprazole Impurity 40 · Ilaprazole Impurity 195 · 5-Nitrobenzo[d]oxazole-2(3H) · 5-Nitro benzoxazolo-2-thione · 5-Nitro-2(3H)-benzoxazolethione · 2(3H)-Benzoxazolethione,5-nitro- · 5-Nitro-2(3H)-benzodoxazolethione · 5-Nitrobenzo[d]oxazole-2(3H)-thione
![Molekülstruktur von 5-Nitrobenzo[D]Oxazole-2-Thiol](/img/chemical/786293.png)
Identifikatoren & physikalische Daten
| CAS No. | 22876-21-7 |
|---|---|
| Summenformel | C7H4N2O3S |
| Durchschnittliche Molmasse | 196,19 g/mol |
| Monoisotopische Masse | 195,99426299 g/mol |
| SMILES | O=[N+]([O-])c1ccc2oc(=S)[nH]c2c1 |
| InChIKey | FQOGSTGLRLMQOV-UHFFFAOYSA-N |
| PubChem CID | 786293 |
| ChEMBL | CHEMBL4867541 |
| EC No. | 108-793-6 |
| DTXSID | DTXSID80354896 |
Chemische & physikalische Eigenschaften
| XLogP | 1,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 99,2 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 253 |
| Schmelzpunkt | 244-245 °C |
| Siedepunkt | 326.7±44.0 °C(Predicted) |
| Dichte | 1.65±0.1 g/cm3(Predicted) |
| Lagerbedingungen | 2-8°C |
| Aggregatzustand | solid |
| pKa (Säurekonstante) | 8.90±0.20(Predicted) |
| InChI | 1S/C7H4N2O3S/c10-9(11)4-1-2-6-5(3-4)8-7(13)12-6/h1-3H,(H,8,13) |
| InChIKey | FQOGSTGLRLMQOV-UHFFFAOYSA-N |
| SMILES | SC1=NC2=CC([N+]([O-])=O)=CC=C2O1 |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Wassergefährdungsklasse (WGK) | WGK 3 |
| Zollcode | 2934999090 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 Oral |
Anwendungen & Verwendung
Verwenden
5-Nitro-1,3-benzoxazole-2-thiol is used in preparation of benzazole-substituted benzo-fused oxaheterocycle carboxamides as NOX4 inhibitors for treatment of diseases involving impaired reactive oxygen species generation such as fibrosis.