764667-65-4

Name (2Z)-4-Oxo-4-[3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7(8H)-yl]-1-(2,4,5-trifluorophenyl)butan-2-one
CAS 764667-65-4
EINECS(EC#) 619-997-4
Molecular Formula C16H12F6N4O2
MDL Number MFCD11111443
Molecular Weight 406.28
MOL File 764667-65-4.mol

Chemical Properties

Appearance Brown Oil
Melting point  82-84°C
Boiling point  513.9±60.0 °C(Predicted)
density  1.60±0.1 g/cm3(Predicted)
storage temp.  Sealed in dry,2-8°C
solubility  Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
form  Solid
pka 11.44±0.20(Predicted)
color  Off-White to Pale Beige
Usage Sitagliptin intermediate
Major Application pharmaceutical small molecule
InChI 1S/C16H12F6N4O2/c17-10-6-12(19)11(18)4-8(10)3-9(27)5-14(28)25-1-2-26-13(7-25)23-24-15(26)16(20,21)22/h4,6H,1-3,5,7H2
InChIKey QAEDTLFWHIEVPK-UHFFFAOYSA-N
SMILES FC(F)(F)c1[n]2c(nn1)CN(CC2)C(=O)CC(=O)Cc3c(cc(c(c3)F)F)F
LogP 2.424
CAS DataBase Reference 764667-65-4(CAS DataBase Reference)

Safety Data

WGK Germany  WGK 3
REACH Registrations Active
Storage Class 11 - Combustible Solids

Hazard Information

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