Aprepitant


Catalog No:   FT-0658107

CAS No:   170729-80-3

  • Molecular Formula:  534.4
  • Formula Weight: C23H21F7N4O3
  • Inchl Key: ATALOFNDEOCMKK-BYYRLHKVSA-N
  • Inchl: 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

Assay Pack Price Stock Action
98% 1g N/A N/A
98% 5g N/A N/A
98% Bulk Quantity N/A N/A
Symbol: GHS07
CAS: 170729-80-3
Flash_Point: N/A
Product_Name: Aprepitant
Bolling_Point: N/A
FW: 534.427
Melting_Point: 75-76 °C(lit.)
MF: C23H21F7N4O3
Density: 1.5±0.1 g/cm3
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

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