CAS No.170729-80-3,Aprepitant Suppliers

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Basic Information

Molecular Structure:
CAS No.:	170729-80-3
Name:	Aprepitant
Article Data:	21

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

Synthetic route

: 252742-72-6
3-(chloromethyl)-1H-1,2,4-triazol-5(4H)-one

: (2R,3S)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholine 4-methylbenzenesulfonate

: 170729-80-3
aprepitant

Conditions

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

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%

: C3H4BrN3O

: [2R-[2α(R*),3α]]-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine hydrochloride

: 170729-80-3
aprepitant

Conditions

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%

: C23H21F7N4O4

: 170729-80-3
aprepitant

Conditions

Conditions	Yield
With triethylsilane; boron trifluoride diethyl etherate In acetonitrile at 0 - 35℃; for 5h;	94%

: 252742-72-6
3-(chloromethyl)-1H-1,2,4-triazol-5(4H)-one

: [2R-[2α(R*),3α]]-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine hydrochloride

: 170729-80-3
aprepitant

Conditions

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

Conditions	Yield
With potassium carbonate In N,N-dimethyl-formamide at 20℃; for 0.5h;	68%

: N'-(1-amino-2-chloroethylidene)hydrazinecarboxylic acid methyl ester

: 171338-27-5
[2R-[2α(R*),3α]]-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine

: 170729-80-3
aprepitant

Conditions

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

Conditions	Yield
With pyrographite In methanol at 60℃; for 1h;	0.96 kg
In toluene at 140℃; for 3h;
at 135 - 137℃; for 2h;

: (2R,3S)-4-benzyl-2-[1R-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine p-toluenesulfonate salt

: N-methoxycarbonyl-2-chloroacetamidrazone

: 170729-80-3
aprepitant

Conditions

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

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

Raw Materials

104-63-2

368-63-8

Total:235 Page 1 of 7 1 2 3 4 5 6 …7 Next>>

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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 .