166583-12-6

Name Posaconazole DiastereoisoMer interMediate 2
CAS 166583-12-6
Molecular Formula C21H21F2N3O4S
Molecular Weight 449.47
MOL File 166583-12-6.mol
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Chemical Properties

Boiling point  608.1±65.0 °C(Predicted)
density  1.40±0.1 g/cm3(Predicted)
pka 2.75±0.10(Predicted)
InChI InChI=1/C21H21F2N3O4S/c1-14-3-6-20(31(27,28)29-2)17(7-14)15-9-21(30-10-15,11-26-13-24-12-25-26)18-5-4-16(22)8-19(18)23/h3-8,12-13,15H,9-11H2,1-2H3/t15-,21-/s3
InChIKey SVRQEEHLAKTYHP-TWAXCLBUNA-N
SMILES C1(S(OC)(=O)=O)=CC=C(C)C=C1[C@@H]1C[C@](C2=CC=C(F)C=C2F)(CN2C=NC=N2)OC1 |&1:12,14,r|

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