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 |
