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| CAS No.: | 170729-80-3 |
|---|---|
| Name: | Aprepitant |
| Molecular Structure: | |
|
|
|
| Formula: | C23H21F7N4O3 |
| Molecular Weight: | 534.434 |
| Synonyms: | 3H-1,2,4-Triazol-3-one,5-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-1,2-dihydro-,[2R-[2a(R*),3a]]-;Emend;L 754030;MK 0869;MK 869;ONO7436; |
| EINECS: | 677-636-6 |
| Density: | 1.51 g/cm3 |
| Melting Point: | 75-76°C(lit.) |
| Appearance: | off-white to light yellow cyrstalline solid |
| Hazard Symbols: |
 Xn, Xi
|
| Risk Codes: | R20/21/22; R36/37/38 |
| PSA: | 83.24000 |
| LogP: | 4.89000 |
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| Conditions | Yield |
|---|---|
| With potassium carbonate In water; N,N-dimethyl-formamide at 0℃; for 3h; | 99% |
- 219821-37-1
2-[2-[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]-1-iminoethyl]hydrazinecarboxylic acid methyl ester
- 170729-80-3
aprepitant
| Conditions | Yield |
|---|---|
| In 5,5-dimethyl-1,3-cyclohexadiene for 3h; Reflux; | 98.4% |
| In 5,5-dimethyl-1,3-cyclohexadiene at 130 - 139℃; for 4h; Temperature; | 97.7% |
| In acetonitrile at 120 - 125℃; | 60.4% |
- 170729-80-3
aprepitant
| Conditions | Yield |
|---|---|
| With diethyl sulfate; triethylamine; lithium diisopropyl amide In dimethylsulfoxide-d6; 5,5-dimethyl-1,3-cyclohexadiene at 33℃; for 14h; Temperature; Inert atmosphere; | 97.9% |
- 170729-80-3
aprepitant
| Conditions | Yield |
|---|---|
| With triethylsilane; boron trifluoride diethyl etherate In acetonitrile at 0 - 35℃; for 5h; | 94% |
| Conditions | Yield |
|---|---|
| With potassium carbonate In N,N-dimethyl-formamide at 0 - 10℃; for 4h; | 92% |
- 252742-72-6
3-(chloromethyl)-1H-1,2,4-triazol-5(4H)-one
- 171338-27-5
[2R-[2α(R*),3α]]-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine
- 170729-80-3
aprepitant
| Conditions | Yield |
|---|---|
| With potassium carbonate In N,N-dimethyl-formamide at 20℃; for 0.5h; | 68% |
- 171338-27-5
[2R-[2α(R*),3α]]-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine
- 170729-80-3
aprepitant
| Conditions | Yield |
|---|---|
| Stage #1: N'-(1-amino-2-chloroethylidene)hydrazinecarboxylic acid methyl ester; [2R-[2α(R*),3α]]-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine With N-ethyl-N,N-diisopropylamine In acetonitrile at 20℃; for 3h; Stage #2: In acetonitrile at 110℃; under 1125.11 Torr; for 55h; Product distribution / selectivity; | 53% |
- 219821-37-1
2-(R)-(1-(R)-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(S)-4-fluorophenyl-4-2-(N-methylcarboxyactamidrazono)morpholine
- 170729-80-3
aprepitant
| Conditions | Yield |
|---|---|
| With pyrographite In methanol at 60℃; for 1h; | 0.96 kg |
| In toluene at 140℃; for 3h; | |
| at 135 - 137℃; for 2h; |
- 170729-80-3
aprepitant
| Conditions | Yield |
|---|---|
| With potassium carbonate In dimethyl sulfoxide at 20 - 23℃; for 1.5h; Product distribution / selectivity; |
- 30071-93-3
3,5-bis(trifluoromethyl)phenyl methyl ketone
- 170729-80-3
aprepitant
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1: 97 percent / borane-methyl sulfide complex; (S)-Me-CBS / various solvent(s); toluene / 1 h / -5 °C 2: 3.51 kg / BF3*Et2O / acetonitrile / 2 h / 20 °C 3: 47.6 g / 4-toluenesulfonic acid; H2; HCl / Pd/C / tetrahydrofuran; methanol / 3 h / 20 - 25 °C / 1034.32 Torr View Scheme | |
| Multi-step reaction with 5 steps 1: 97 percent / borane-methyl sulfide complex; (S)-Me-CBS / various solvent(s); toluene / 1 h / -5 °C 2: 3.51 kg / BF3*Et2O / acetonitrile / 2 h / 20 °C 3: 47.6 g / 4-toluenesulfonic acid; H2; HCl / Pd/C / tetrahydrofuran; methanol / 3 h / 20 - 25 °C / 1034.32 Torr 4: potassium carbonate / toluene; dimethylsulfoxide / 2 h / 15 °C 5: 0.96 kg / Darco / methanol / 1 h / 60 °C View Scheme | |
| Multi-step reaction with 4 steps 1: 97 percent / borane-methyl sulfide complex; (S)-Me-CBS / various solvent(s); toluene / 1 h / -5 °C 2: boron trifluoride etherate / toluene; heptane / 1 h / 20 °C 3: 47.6 g / 4-toluenesulfonic acid; H2; HCl / Pd/C / tetrahydrofuran; methanol / 3 h / 20 - 25 °C / 1034.32 Torr View Scheme |
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Chemistry
Product Name: Aprepitant (CAS NO.170729-80-3)
Molecular Formula: C23H21F7N4O3
Molecular Weight: 534.43g/mol
Mol File: 170729-80-3.mol
Appearance: Off-White to Light Yellow Cyrstalline Solid
Density: 1.51 g/cm3
Index of Refraction: 1.564
Molar Refractivity: 115.07 cm3
Molar Volume: 353.5 cm3
Surface Tension: 39 dyne/cm
XLogP3-AA: 4.2
H-Bond Donor: 2
H-Bond Acceptor: 12
Structure Descriptors of Aprepitant (CAS NO.170729-80-3):
IUPAC Name: 5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,2-dihydro-1,2,4-triazol-3-one
Canonical SMILES: CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC2C(N(CCO2)CC3=NC(=O)NN3)C4=CC=C(C=
C4)F
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)
NN3)C4=CC=C(C=C4)F
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
InChIKey: ATALOFNDEOCMKK-OITMNORJSA-N
Product Categories: Chiral Reagents; Heterocycles; Intermediates & Fine Chemicals; Pharmaceuticals
Uses
Aprepitant (CAS NO.170729-80-3) is classified as an NK1 antagonist. Aprepitant(170729-80-3) also has been shown to inhibit both the acute and delayed emesis induced by cytotoxic chemotherapeutic.
Toxicity Data With Reference
Aprepitant (CAS NO.170729-80-3) should not be used concurrently with pimozide, terfenadine, astemizole, or cisapride. Dose-dependent inhibition of CYP3A4 by Aprepitant could result in elevated plasma concentrations of these drugs, potentially causing serious or life-threatening reactions.
Specification
Aprepitant , its CAS NO. is 170729-80-3, the synonyms are 3-(((2R,3S)-3-(p-Fluorophenyl)-2-(((alphaR)-alpha-methyl-
3,5-bis(trifluoromethyl)benzyl)oxy)morpholino)methyl)-delta(sup 2)-1,2,4-triazolin-5-one ; 3H-1,2,4-Triazol-3-one, 5-(((2R,3S)-2-((1R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)-4-morpholinyl)methyl)-1,2-dihydro- ; Emend .