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1489389-18-5

Name CCT245737
CAS 1489389-18-5
Molecular Formula C16H16F3N7O
MDL Number MFCD30489721
Molecular Weight 379.34
MOL File 1489389-18-5.mol
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Chemical Properties

Boiling point  547.2±50.0 °C(Predicted)
density  1.44±0.1 g/cm3(Predicted)
storage temp.  Store at -20°C
solubility  DMSO:53.5(Max Conc. mg/mL);141.03(Max Conc. mM)
Ethanol:9.0(Max Conc. mg/mL);23.72(Max Conc. mM)
form  A crystalline solid
pka 8.56±0.40(Predicted)
color  White to yellow
InChI InChI=1S/C16H16F3N7O/c17-16(18,19)12-8-25-14(26-15-9-22-10(4-20)5-24-15)3-13(12)23-7-11-6-21-1-2-27-11/h3,5,8-9,11,21H,1-2,6-7H2,(H2,23,24,25,26)/t11-/m1/s1
InChIKey YBYYWUUUGCNAHQ-LLVKDONJSA-N
SMILES C1(C#N)=NC=C(NC2=NC=C(C(F)(F)F)C(NC[C@@H]3OCCNC3)=C2)N=C1

Safety Data

Symbol(GHS) 
GHS07
Signal word  Warning
Hazard statements  H302-H315-H319-H335
Precautionary statements  P261-P305+P351+P338

Hazard Information

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