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72797-41-2

Name TIANEPTINE
CAS 72797-41-2
EINECS(EC#) 276-851-9
Molecular Formula C21H25ClN2O4S
MDL Number MFCD00865376
Molecular Weight 436.95
MOL File 72797-41-2.mol

Chemical Properties

Melting point  129-131?C
Boiling point  609.2±65.0 °C(Predicted)
density  1.38±0.1 g/cm3(Predicted)
vapor pressure  0.001Pa at 25℃
storage temp.  Refrigerator, Under Inert Atmosphere
form  solid
pka 4.75±0.10(Predicted)
InChI InChI=1S/C21H25ClN2O4S/c1-24-18-9-6-5-8-16(18)21(23-13-7-3-2-4-10-20(25)26)17-12-11-15(22)14-19(17)29(24,27)28/h5-6,8-9,11-12,14,21,23H,2-4,7,10,13H2,1H3,(H,25,26)
InChIKey JICJBGPOMZQUBB-UHFFFAOYSA-N
SMILES C(O)(=O)CCCCCCNC1C2=CC=C(Cl)C=C2S(=O)(=O)N(C)C2=CC=CC=C21
LogP 2.162 at 25℃ and pH6

Safety Data

WGK Germany  3

Hazard Information

Spectrum Detail

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