HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
1,3-dihydro-1-(2-hydroxy-5-(trifluoromethyl)phenyl)-5-(trifluoromethyl)-2H-benzimidazol-2-one
1-(2-hydroxy-5-(trifluoromethyl)phenyl)-5-(trifluoromethyl)-1H-benzo[d]imidazol-2(3H)-one · NS 161 · NS 1619 · NS1619 · NS-1619, 10 mM in DMSO · NS 1619, KCa1.1 channel activator · NS 1619 (1,3-DIHYDRO-1-(2-HYDROXY-5-(TRI FLUOROMETHYL)PHEN · 1-(2-hydroxy-5-(trifluoroMethyl)phenyl)-5-(trifluoroMethyl)-1H-b
Identifikatoren & physikalische Daten
| CAS No. | 153587-01-0 |
|---|---|
| Summenformel | C15H8F6N2O2 |
| Durchschnittliche Molmasse | 362,23 g/mol |
| Monoisotopische Masse | 362,04899647 g/mol |
| SMILES | O=c1[nH]c2cc(C(F)(F)F)ccc2n1-c1cc(C(F)(F)F)ccc1O |
| InChIKey | YLFMCMWKHSDUCT-UHFFFAOYSA-N |
| PubChem CID | 4552 |
| ChEMBL | CHEMBL384903 |
| ChEBI | CHEBI:34879 |
| DTXSID | DTXSID80165363 |
Chemische & physikalische Eigenschaften
| XLogP | 3,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 52,6 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 8 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 25 |
| Formalladung | 0 |
| Komplexität | 523 |
| Dichte | 1.563±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Inert atmosphere,2-8°C |
| Löslichkeit | 45% (w/v) aq 2-hydroxypropyl-β-cyclodextrin: 0.47 mg/mL45% (w/v) aq 2-hydroxypropyl-β-cyclodextrin: 0.47mg/mLethanol: 26.6mg/mL0.1 M NaOH: 5.2mg/mLDMSO: 5.3mg/mLH2O: insoluble |
| pKa (Säurekonstante) | 8.32±0.48(Predicted) |
| Aggregatzustand | solid |
| Farbe | white |
| InChI | InChI=1S/C15H8F6N2O2/c16-14(17,18)7-1-3-10-9(5-7)22-13(25)23(10)11-6-8(15(19,20)21)2-4-12(11)24/h1-6,24H,(H,22,25) |
| InChIKey | YLFMCMWKHSDUCT-UHFFFAOYSA-N |
| SMILES | C1(=O)N(C2=CC(C(F)(F)F)=CC=C2O)C2=CC=C(C(F)(F)F)C=C2N1 |
Sicherheit & Vorschriften
| Wassergefährdungsklasse (WGK) | 3 |
|---|---|
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
NS 1619 is a large conductance calcium-activated potassium channels (BKCa) activator and has been shown to induce precondition in the heart.