Identification Chemical Properties Hazard Information Supplier

913827-99-3

Name CS 2100
CAS 913827-99-3
Molecular Formula C25H23N3O4S
Molecular Weight 461.53
MOL File 913827-99-3.mol
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Chemical Properties

Boiling point  648.0±65.0 °C(Predicted)
density  1.336±0.06 g/cm3(Predicted)
storage temp.  Store at -20°C
solubility  <2.31mg/ml in DMSO
form  Solid
pka 2.63±0.20(Predicted)
color  Off-white to light yellow
InChI InChI=1S/C25H23N3O4S/c1-2-16-12-21(15-28-13-18(14-28)25(29)30)33-22(16)23-26-24(32-27-23)17-8-10-20(11-9-17)31-19-6-4-3-5-7-19/h3-12,18H,2,13-15H2,1H3,(H,29,30)
InChIKey DWVJASHDNJMDNH-UHFFFAOYSA-N
SMILES N1(CC2SC(C3N=C(C4=CC=C(OC5=CC=CC=C5)C=C4)ON=3)=C(CC)C=2)CC(C(O)=O)C1

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