Upadacitinib
Bezeichnung:Upadacitinib
CAS-Nr1310726-60-3
Englisch Name:Upadacitinib
CBNumberCB53121345
SummenformelC17H19F3N6O
Molgewicht380.37
MOL-Datei1310726-60-3.mol
Upadacitinib physikalisch-chemischer Eigenschaften
Dichte | 1.56±0.1 g/cm3(Predicted) |
storage temp. | Store at -20°C |
Löslichkeit | DMSO:42.67(Max Conc. mg/mL);112.17(Max Conc. mM) DMSO:PBS (pH 7.2) (1:1):0.5(Max Conc. mg/mL);1.31(Max Conc. mM) DMF:30.0(Max Conc. mg/mL);78.87(Max Conc. mM) Ethanol:76.0(Max Conc. mg/mL);199.8(Max Conc. mM) |
Aggregatzustand | A crystalline solid |
pka | 11.89±0.60(Predicted) |
Farbe | White to off-white |
InChI | InChI=1S/C17H19F3N6O/c1-2-10-7-25(16(27)24-9-17(18,19)20)8-11(10)13-5-22-14-6-23-15-12(26(13)14)3-4-21-15/h3-6,10-11,21H,2,7-9H2,1H3,(H,24,27)/t10-,11+/m1/s1 |
InChIKey | WYQFJHHDOKWSHR-MNOVXSKESA-N |
SMILES | N1(C(NCC(F)(F)F)=O)C[C@H](C2N3C4C=CNC=4N=CC3=NC=2)[C@H](CC)C1 |