Chemical Name: Aprepitant
Molecular Formula: C23H21F7N4O3
Molecular Weight: 534.4
InChI Key: ATALOFNDEOCMKK-BYYRLHKVSA-N
InChI: InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19-,20+/m1/s1

Product pricing and availability information
Assay	Pack Size	Price	Stock
98%	1g	N/A	N/A
98%	5g	N/A	N/A
98%	Bulk Quantity	N/A	N/A

Refractive_Index:	1.564
LogP:	4.23
FW:	534.427
PSA:	83.24000
Computational_Chemistry:	['1. XlogP :42 ', '2. Hydrogen Bond Donor Count :2 ', '3. Hydrogen Bond Acceptor Count :11 ', '4. Rotatable Bond Count :6 ', '5. Isotope Atom Count :5 ', '6. TPSA 752 ', '7. Heavy Atom Count :37 ', '8. Topological Polar Surface Area :0 ', '9. Complexity :810 ', '10. Isotope Atom Count :0 ', '11. Defined Atom Stereocenter Count :3 ', '12. Undefined Atom Stereocenter Count :0 ', '13. Defined Bond Stereocenter Count :0 ', '14. Undefined Bond Stereocenter Count :0 ', '15. Covalently-Bonded Unit Count :1']
Melting_Point:	75-76 °C(lit.)
MF:	C23H21F7N4O3
Exact_Mass:	534.150208
Molecular_Structure:	['1 . Molar refractive index 11507 ', '2 . Molar volume 3535 ', '3 . Parachor （902K）8841 ', '4 . Surface tension 390 ', '5 . Polarizability 4561']
Density:	1.5±0.1 g/cm3
More_Info:	['1. Appearance White or 微White 晶体 ', '2. Solubility Insoluble in Water ，微Soluble in 乙腈，可Soluble in Ethanol 。']

Symbol:	GHS07
Risk_Statements(EU):	R20/21/22:Harmful by inhalation, in contact with skin and if swallowed . R36/37/38:Irritating to eyes, respiratory system and skin .
WGK_Germany:	3
RIDADR:	NONH for all modes of transport
Hazard_Codes:	Xn,Xi
Warning_Statement:	P305 + P351 + P338
Safety_Statements:	H319