Posaconazole

About This Item

Molecular Formula	C₃₇H₄₂F₂N₈O₄
CAS Number	171228-49-2

FC-0457248

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Properties

Chemical Identifiers

IUPAC Name	4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one
SMILES	CCC(C(C)O)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5CC(OC5)(CN6C=NC=N6)C7=C(C=C(C=C7)F)F
InChI Key	RAGOYPUPXAKGKH-XAKZXMRKSA-N
InChI	InChI=1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3/t26-,27+,35-,37-/m0/s1

Physical Properties

Boiling Point	850.7±75.0 °C at 760 mmHg
Melting Point	170-172 °C
Flash Point	468.3±37.1 °C
Density	1.4±0.1 g/cm3

Safety Information

Hazard Class

Danger

Flash Point

468.3±37.1 °C

Please refer to the Safety Data Sheet (SDS) for complete handling, storage, and disposal instructions. Follow all applicable regulations when working with this chemical reagent.