182760-06-1

Name 4-[2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)b utan-2-yl]-1,3-thiazol-4-yl]benzonitrile
CAS 182760-06-1
Molecular Formula C22H17F2N5OS
MDL Number MFCD00941002
Molecular Weight 437.47
MOL File 182760-06-1.mol

Chemical Properties

Melting point  64-66°C
alpha  D24 -29.1° (c = 1.03 in methanol)
Boiling point  674.9±65.0 °C(Predicted)
density  1.38±0.1 g/cm3(Predicted)
storage temp.  -20°C Freezer
solubility  DMF: 25 mg/ml; DMF:PBS (pH 7.2) (1:4): 0.25 mg/ml; DMSO: 20 mg/ml; Ethanol: 5 mg/ml
form  A crystalline solid
pka 11.62±0.29(Predicted)
color  Off-white to yellow
Optical Rotation [α]/D -27 to -33°, c =1 in methanol
InChI InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-7-6-17(23)8-19(18)24/h2-8,10,12-14,30H,11H2,1H3/t14-,22+/m0/s1
InChIKey OPAHEYNNJWPQPX-RCDICMHDSA-N
SMILES C(#N)C1=CC=C(C2=CSC([C@H](C)[C@](C3=CC=C(F)C=C3F)(O)CN3C=NC=N3)=N2)C=C1

Safety Data

WGK Germany  WGK 3
Storage Class 11 - Combustible Solids
Hazard Classifications Eye Irrit. 2
Skin Irrit. 2
STOT SE 3

Hazard Information

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