1253056-18-6

Name Sitagliptin DeaMino IMpurity 1
CAS 1253056-18-6
EINECS(EC#) 604-604-1
Molecular Formula C16H12F6N4O
MDL Number MFCD28972394
Molecular Weight 390.28
MOL File 1253056-18-6.mol

Chemical Properties

Boiling point  517.5±60.0 °C(Predicted)
density  1.52±0.1 g/cm3(Predicted)
storage temp.  Hygroscopic, -20°C Freezer, Under inert atmosphere
solubility  DMSO (Slightly), Methanol
form  Solid
pka -0.06±0.20(Predicted)
color  Colourless to Pale Yellow Gel to Waxy
Stability: Hygroscopic
Major Application pharmaceutical small molecule
InChI InChI=1S/C16H12F6N4O/c17-10-7-12(19)11(18)6-9(10)2-1-3-14(27)25-4-5-26-13(8-25)23-24-15(26)16(20,21)22/h1,3,6-7H,2,4-5,8H2/b3-1+
InChIKey QSSHJJFVCWMIKH-HNQUOIGGSA-N
SMILES C(N1CCN2C(C(F)(F)F)=NN=C2C1)(=O)/C=C/CC1=CC(F)=C(F)C=C1F

Safety Data

Symbol(GHS)  Exclamation Mark (GHS07)
GHS07
Signal word  Warning
Hazard statements  H315-H319-H335
Precautionary statements  P261-P305+P351+P338
WGK Germany  WGK 3
Storage Class 11 - Combustible Solids

Hazard Information

Supplier