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441798-33-0

Name macitentan
CAS 441798-33-0
EINECS(EC#) 1308068-626-2
Molecular Formula C19H22Br2N6O4S
MDL Number MFCD17167076
Molecular Weight 590.295
MOL File 441798-33-0.mol

Chemical Properties

Boiling point  692.4±65.0 °C(Predicted)
density  1.675
storage temp.  Store at -20°C
solubility  ≥24.4 mg/mL in DMSO; insoluble in H2O; insoluble in EtOH
form  solid
pka 4.99±0.50(Predicted)
color  White to off-white
InChI InChI=1S/C19H20Br2N6O4S/c1-2-7-26-32(28,29)27-17-16(13-3-5-14(20)6-4-13)18(25-12-24-17)30-8-9-31-19-22-10-15(21)11-23-19/h3-6,10-12,26H,2,7-9H2,1H3,(H,24,25,27)
InChIKey JGCMEBMXRHSZKX-UHFFFAOYSA-N
SMILES S(NC1C(C2=CC=C(Br)C=C2)=C(OCCOC2=NC=C(Br)C=N2)N=CN=1)(NCCC)(=O)=O

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