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486460-32-6

Name Sitagliptin
CAS 486460-32-6
EINECS(EC#) 690-730-1
Molecular Formula C16H15F6N5O
MDL Number MFCD09838015
Molecular Weight 407.32
MOL File 486460-32-6.mol

Chemical Properties

Melting point  114.1-115.7 °C
Boiling point  529.9±60.0 °C(Predicted)
density  1.61±0.1 g/cm3(Predicted)
storage temp.  Store at -20°C
solubility  DMSO : ≥ 50 mg/mL (122.76 mM)
form  Solid
pka 7.20±0.10(Predicted)
color  White to off-white
InChI InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1
InChIKey MFFMDFFZMYYVKS-SECBINFHSA-N
SMILES C(N1CCN2C(C(F)(F)F)=NN=C2C1)(=O)C[C@H](N)CC1=CC(F)=C(F)C=C1F
CAS DataBase Reference 486460-32-6(CAS DataBase Reference)
EPA Substance Registry System 1-Butanone, 3-amino-1-[5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)-, (3R)- (486460-32-6)

Safety Data

Hazardous Substances Data 486460-32-6(Hazardous Substances Data)

Hazard Information

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