HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-methyl-4'-(3,5-bis(trifluoromethyl)-1H-pyrazol-1-yl)-1,2,3-thiadiazole-5-carboxanilide
BTP2 · BPT2 · CS-2404 · YM-5883 · YM-58483 · YM-58483(BTP2) · YM-58483【Y4895】 · YM-58483 (YM58483
Identifikatoren & physikalische Daten
| CAS No. | 223499-30-7 |
|---|---|
| Summenformel | C15H9F6N5OS |
| Durchschnittliche Molmasse | 421,3 g/mol |
| Monoisotopische Masse | 421,04320023 g/mol |
| SMILES | Cc1nnsc1C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1 |
| InChIKey | XPRZIORDEVHURQ-UHFFFAOYSA-N |
| PubChem CID | 2455 |
| ChEMBL | CHEMBL262766 |
| EC No. | 636-569-2 |
| DTXSID | DTXSID50274370 |
Chemische & physikalische Eigenschaften
| XLogP | 3,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 101 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 11 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 28 |
| Formalladung | 0 |
| Komplexität | 568 |
| Schmelzpunkt | 165-167 °C |
| Dichte | 1.63±0.1 g/cm3(Predicted) |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | DMSO: soluble10mg/mL, clear |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 10.53±0.70(Predicted) |
| Farbe | white to beige |
| InChI | 1S/C15H9F6N5OS/c1-7-12(28-25-23-7)13(27)22-8-2-4-9(5-3-8)26-11(15(19,20)21)6-10(24-26)14(16,17)18/h2-6H,1H3,(H,22,27) |
| InChIKey | XPRZIORDEVHURQ-UHFFFAOYSA-N |
| SMILES | Cc1nnsc1C(=O)Nc2ccc(cc2)-n3nc(cc3C(F)(F)F)C(F)(F)F |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| R-Sätze (R) | 22-36/37/38 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 26-36/37 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
CRAC Channel Inhibitor BTP2 is a cell-permeable analog of BTP. A pyrazole derivative which inhibits activation-induced Ca2+ influx in rats.