Aprepitant

Also known as: MK-0869, MK-869, L-754030, Emend, 5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-1,2-dihydro-3H-1,2,4-triazol-3-one, 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, 5-{[(2R,3S)-2-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)-4-morpholinyl]methyl}-1,2-dihydro-3H-1,2,4-triazol-3-one, [3H]-Aprepitant, Aprepitant (MK-0869, L-754030), Fosaprepitant Impurity 8

Aprepitant (CAS 170729-80-3) is a compound in the Organic Compounds category listed in the Jingsj chemical database. It has the molecular formula C23H21F7N4O3 and a molecular weight of 534.427 g/mol. Key properties include a melting point of 75-76 °C(lit.) and a density of 1.5±0.1 g/cm3. It is classified under GHS with signal word Warning and hazard statements H319 — Causes serious eye irritation. No supplier offers are currently listed; request a quote. Record last updated Aug 21, 2026.

CAS No.: 170729-80-3
Jingsj CID: J-5957-4
Molecular Formula: C₂₃H₂₁F₇N₄O₃
Molecular Weight: 534.427 g/mol
Category: Organic Compounds
Last updated: 8/21/2026

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Physicochemical Properties

Melting Point	75-76 °C(lit.)
Density	1.5±0.1 g/cm3
Exact Mass	534.150208
PSA	83.24000
LogP	4.23
Refractive Index	1.564
Storage Conditions	-20°C Freezer

GHS Safety & Compliance

IrritantSignal word: Warning

H319 — Causes serious eye irritation

Activity & Biological Data

Target	Kd: 86 pM (Neurokinin 1 receptor)[1]
Additional Information	[1]. Martinez AN, et al. Aprepitant limits in vivo neuroinflammatory responses in a rhesus model of Lyme neuroborreliosis. J Neuroinflammation. 2017 Feb 15;14(1):37. [2]. Bayati S, et al. Inhibition of tachykinin NK1 receptor using aprepitant induces apoptotic cell death and G1 arrest through Akt/p53 axis in pre-B acute lymphoblastic leukemia cells. Eur J Pharmacol. 2016 Nov 15;791:274-283. [3]. Mannangatti P, et al. Differential effects of aprepitant, a clinically used neurokinin-1 receptor antagonist on the expression of conditioned psychostimulant versus opioid reward. Psychopharmacology (Berl). 2017 Feb;234(4):695-705. [4]. Barrett JS, et al. Pharmacologic rationale for the NK1R antagonist, aprepitant as adjunctive therapy in HIV. J Transl Med. 2016 May 26;14(1):148.

Target

Kd: 86 pM (Neurokinin 1 receptor)[1]

Additional Information

[1]. Martinez AN, et al. Aprepitant limits in vivo neuroinflammatory responses in a rhesus model of Lyme neuroborreliosis. J Neuroinflammation. 2017 Feb 15;14(1):37. [2]. Bayati S, et al. Inhibition of tachykinin NK1 receptor using aprepitant induces apoptotic cell death and G1 arrest through Akt/p53 axis in pre-B acute lymphoblastic leukemia cells. Eur J Pharmacol. 2016 Nov 15;791:274-283. [3]. Mannangatti P, et al. Differential effects of aprepitant, a clinically used neurokinin-1 receptor antagonist on the expression of conditioned psychostimulant versus opioid reward. Psychopharmacology (Berl). 2017 Feb;234(4):695-705. [4]. Barrett JS, et al. Pharmacologic rationale for the NK1R antagonist, aprepitant as adjunctive therapy in HIV. J Transl Med. 2016 May 26;14(1):148.

Frequently Asked Questions

What is the CAS number of Aprepitant?

The CAS number of Aprepitant is 170729-80-3.

What are the molecular formula and molecular weight of Aprepitant?

Aprepitant has molecular formula C23H21F7N4O3 and molecular weight 534.427 g/mol.

Is Aprepitant hazardous?

Aprepitant has GHS signal word Warning and hazard statements H319 — Causes serious eye irritation.

What are the upstream and downstream products of Aprepitant?

For Aprepitant, Upstream Products: 5-(Chloromethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one, (2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine, 1-[3,5-Bis(trifluoromethyl)phenyl]ethanol.

Data compiled from public chemical databases such as PubChem and supplier catalogs; supplier offers are provided by suppliers.

Last updated: 8/21/2026

How to cite: Jingsj. "Aprepitant (CAS 170729-80-3)". Jingsj Chemical Database. https://www.jingsj.com/compound/J-5957-4 (accessed 2026-11-09).

Data for reference only; verify product details with suppliers before purchase.