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| CAS No.: | 172673-20-0 |
|---|---|
| Name: | Fosaprepitant |
| Molecular Structure: | |
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| Formula: | C23H22F7N4O6P |
| Molecular Weight: | 614.413 |
| Synonyms: | Phosphonicacid,[3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-2,5-dihydro-5-oxo-1H-1,2,4-triazol-1-yl]-(9CI);Phosphonic acid,[3-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-2,5-dihydro-5-oxo-1H-1,2,4-triazol-1-yl]-,[2R-[2a(R*),3a]]-;Phosphonic acid,P-[3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-2,5-dihydro-5-oxo-1H-1,2,4-triazol-1-yl]-;L 758298; |
| Density: | 1.65 g/cm3 |
| Boiling Point: | 588.9 °C at 760 mmHg |
| Flash Point: | 310 °C |
| PSA: | 139.72000 |
| LogP: | 4.30420 |
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History
Fosaprepitant was developed by Merck & Co. and was approved by the United States Food and Drug Administration (FDA) on January 25, 2008. and by the European Medicines Agency (EMA) on January 11 of the same year.
Specification
1. Introduction of Fosaprepitant
Fosaprepitant, with the IUPAC Name of [5-[[(2R,3S)-2-[(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-3-oxo-1H-1,2,4-triazol-2-yl]phosphonic acid, is one kind of off white powder. Its Classification Code is Neurokinin-1 antagonists.
2. Properties of Fosaprepitant
Fosaprepitant has the following datas: (1)Density: 1.65 g/cm3; (2)Boiling Point: 588.9 °C at 760 mmHg; (3)Flash Point: 310 °C; (4)Index of Refraction: 1.589; (5)Molar Refractivity: 125.38 cm3; (6)Molar Volume: 371.7 cm3; (7)Surface Tension: 49.8 dyne/cm; (8)Enthalpy of Vaporization: 92.45 kJ/mol; (9)Vapour Pressure: 1.03E-14 mmHg at 25 °C; (10)XLogP3-AA: 1; (11)H-Bond Donor: 3; (12)H-Bond Acceptor: 15; (13)Rotatable Bond Count: 7; (14)Tautomer Count: 3; (15)Exact Mass: 614.116518; (16)MonoIsotopic Mass: 614.116518; (17)Topological Polar Surface Area: 124; (18)Heavy Atom Count: 41.
3. Structure Descriptors of Fosaprepitant
You could convert the following datas into the molecular structure:
(1).Canonical SMILES: CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC2C(N(CCO2)CC3=NC(=O)N(N3)P(=O)(O)O)C4=CC=C(C=C4)F
(2).Isomeric SMILES: C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H](N(CCO2)CC3=NC(=O)N(N3)P(=O)(O)O)C4=CC=C(C=C4)F
(3).InChI: InChI=1S/C23H22F7N4O6P/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)40-20-19(13-2-4-17(24)5-3-13)33(6-7-39-20)11-18-31-21(35)34(32-18)41(36,37)38/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H,31,32,35)(H2,36,37,38)/t12-,19+,20-/m1/s1
(4).InChIKey: BARDROPHSZEBKC-OITMNORJSA-N
4. Use of Fosaprepitant
Fosaprepitant (CAS NO.172673-20-0) is an antiemetic drug, administered intravenously. It is a prodrug of aprepitant.