Aprepitant (CAS 170729-80-3): price, suppliers and safety

What is Aprepitant?

Plain description, key identifiers and synonyms

Aprepitant is a morpholine-based antiemetic, which is or the prevention of acute and delayed nausea and vomiting associated with initial and repeat courses of highly emetogenic cancer chemotherapy. Aprepitant is a selective high-affinity antagonist of human substance P/neurokinin 1 (NK1) receptors. It has a role as an antidepressant, a peripheral nervous system drug, an antiemetic, a neurokinin-1 receptor antagonist and a substance P receptor antagonist. It is a member of triazoles, a member of morpholines, a cyclic acetal and a member of (trifluoromethyl)benzenes.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name: 3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CAS number: 170729-80-3 CAS number cross-checkedOther or deprecated CAS: 321125-94-4
EC number: 677-636-6
Molecular formula: C₂₃H₂₁F₇N₄O₃
UNII: 1NF15YR6UY
MDL number: MFCD08277635
InChIKey: ATALOFNDEOCMKK-OITMNORJSA-N
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
Canonical SMILES: CC(OC1OCCN(Cc2n[nH]c(=O)[nH]2)C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
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=NNC(=O)N3)C4=CC=C(C=C4)F

Synonyms

Cinvanti
Aponvie
aprepitantum
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-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-
3-{[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-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)-2,4-dihydro-
3-(((2R,3S)-2-((1R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholin-4-yl)methyl)-4,5-dihydro-1H-1,2,4-triazol-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-
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
Emend
MK 869
5-[2(R)-[1(R)-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3(S)-(4-fluorophenyl)morpholin-4-ylmethyl]-3,4-dihydro-2H-1,2,4-triazol-3-one
3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
5-(((2R,3S)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholino)methyl)-1H-1,2,4-triazol-3(2H)-one
3-(((2R,3S)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholino)methyl)-1H-1,2,4-triazol-5(4H)-one
3-[2-{1-[3,5-di(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)-1,4-oxazinan-4-ylmethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
5-[(2R,3S)-2-[(R)-1-(3,5-Bis-trifluoromethyl-phenyl)-ethoxy]-3-(4-fluoro-phenyl)-morpholin-4-ylmethyl]-2,4-dihydro-[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}-2,3-dihydro-1H-1,2,4-triazol-3-one
Emend (TN)
Aprepitant (MK-0869)
MK 0869
eMende

Show all 35 synonyms

Aprepitant`
Aprepitant CRS
Cinvanti (TN)
5-[[(2R,3S)-2-[(R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholino]methyl]-1H-1,2,4-triazol-3(2H)-one
aprepitant, form I
Aponvie (TN)
aprepitant, form II
Aprepitant Impurity I
Aprepitant (Standard)
Fosaprepitant Impurity G

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight	534.43 g/molcalc.
Exact mass	534.1502 Dacalc.
LogP (octanol/water)	4.95calc.
Topological polar surface area	83.24 Å²calc.
Hydrogen bond donors	2calc.
Hydrogen bond acceptors	5calc.
Rotatable bonds	6calc.
Heavy atoms	37calc.
Rings	4calc.
Aromatic rings	3calc.
Fraction sp3 carbons	0.39calc.
Formal charge	0calc.
Stereocentres	3calc.
Lipinski rule of five	Passes (1 violation)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

O=c1[nH]nc(CN2CCOC(OCc3ccccc3)C2c2ccccc2)[nH]1

4 rings, 27 atoms.

27 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

GHS signal word

Warning

Harmful or irritant

Serious health hazard

Hazardous to the environment

Hazard statements

H319Causes serious eye irritation.
H351Suspected of causing cancer.
H373May cause damage to organs through prolonged or repeated exposure.
H410Very toxic to aquatic life with long lasting effects.

Precautionary statements (12)

P203Obtain, read and follow all safety instructions before use.
P260Do not breathe dust, fume, gas, mist, vapours or spray.
P264 + P265Wash skin thoroughly after handling. Do not touch eyes.
P273Avoid release to the environment.
P280Wear protective gloves, protective clothing, eye protection and face protection.
P305 + P351 + P338If in eyes: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P318If exposed or concerned, get medical advice.
P319Get medical help if you feel unwell.
P337 + P317If eye irritation persists: Get medical help.
P391Collect spillage.
P405Store locked up.
P501Dispose of contents and container in accordance with local regulations.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Full safety data and first aid

Aprepitant suppliers

Sponsored listings first, then the documented ranking: membership, verification, replies, completeness, freshness and ratings

All 119 suppliers

Verified only30 of 30 offers

Malwa Oxygen & Industrial Gases Private Limited
India, Ratlam ManufacturerUnclaimed profile
AprepitantGrade, purity and minimum order on request
Price on request
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Chengdu EASTON Biopharmaceuticals Co.,Ltd.
China, Chengdu ManufacturerUnclaimed profile
AprepitantGrade, purity and minimum order on request
Price on request
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Hangzhou Pharma & Chem Co., Ltd.
China, HangzhouUnclaimed profile
AprepitantGrade, purity and minimum order on request
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Arasto Pharmaceutical Chemical Inc
Iran, Tehran ManufacturerUnclaimed profile
AprepitantGrade, purity and minimum order on request
Price on request
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Darou Pakhsh Pharma Chem
Iran, Tehran ManufacturerUnclaimed profile
AprepitantGrade, purity and minimum order on request
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Dragonfarm Co., Ltd
ChinaUnclaimed profile
AprepitantGrade, purity and minimum order on request
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Changzhou Kessie Chemical Co., Ltd
China, ChangzhouUnclaimed profile
AprepitantGrade, purity and minimum order on request
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Molkem Chemicals Private Limited
India ManufacturerUnclaimed profile
AprepitantGrade, purity and minimum order on request
Price on request
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EnBridge PharmTech (Wuxi) Co., Ltd.
China, Wuxi ManufacturerUnclaimed profile
AprepitantGrade, purity and minimum order on request
Price on request
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Hangzhou Viwa Co., Ltd.
China, Hangzhou ManufacturerUnclaimed profile
AprepitantGrade, purity and minimum order on request
Price on request
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Suppliers marked Unclaimed profile have not claimed their profile yet. They are not verified by CompoundList, their offers are price on request and details may have changed, so please confirm them with the supplier. Company representatives can claim a profile with a business email on the company's own website domain. Our team verifies each claim and sends the result by email.

Where suppliers are based

119 suppliers in 21 countries

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Aprepitant price

Indicative price range per kg from live supplier offers

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Uses and applications

What the substance is used for, by industry and function

Pharmacological actions

Antiemetics
Neurokinin-1 Receptor Antagonists

Roles

analgesic
antagonist
anti-HIV agent
antidepressant
antiemetic
antimicrobial agent
antineoplastic agent
antiviral agent
central nervous system drug
gastrointestinal drug
neurokinin-1 receptor antagonist
peripheral nervous system drug
pharmaceutical
psychotropic drug
substance P receptor antagonist

Pharmacology

Aprepitant is a Substance P/Neurokinin-1 Receptor Antagonist. The mechanism of action of aprepitant is as a Neurokinin 1 Antagonist, and Cytochrome P450 3A4 Inhibitor, and Cytochrome P450 2C9 Inducer, and Cytochrome P450 3A4 Inducer.

Regulatory status

Inventories, regulations and trade controls that list this substance

Health and food

Active ingredient in FDA approved drug labels

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Aprepitant is traded under.

HS 2934.99Indicative HS code

Nucleic acids and their salts, other heterocyclic compounds, not elsewhere classified in heading 2934

World exports in 2024

$26.7B

+15.0% vs 2023, imports $26.3B

2019 to 2024

Top exporters

Ireland26.3%
China15.7%
Singapore10.3%

Top importers

Reported customs values in USD, not prices.Full trade data

The HS code shown for Aprepitant is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Parent and salt forms, stereoisomers, similar structures and isomers

Stereoisomers and isotopic forms

Same connectivity, different stereochemistry or isotopes (same InChIKey skeleton)

5-[[(2S,3R)-2-[(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-1,2-dihydro-1,2,4-triazol-3-one chemical structure, C23H21F7N4O3, CAS 1185502-97-9

5-[[(2S,3R)-2-[(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-1,2-dihydro-1,2,4-triazol-3-one1185502-97-9C₂₃H₂₁F₇N₄O₃4 suppliers

(R,R,R)-Aprepitant chemical structure, C23H21F7N4O3, CAS 1148113-53-4

(R,R,R)-Aprepitant1148113-53-4C₂₃H₂₁F₇N₄O₃

ent-Aprepitant chemical structure, C23H21F7N4O3, CAS 172822-29-6

ent-Aprepitant172822-29-6C₂₃H₂₁F₇N₄O₃

3-((3,5-Bis(trifluoromethyl)phenethoxy)(4-fluorophenyl)(morpholino)methyl)-1H-1,2,4-triazol-5(4H)-one chemical structure, C23H21F7N4O3, CAS 170902-81-5

3-((3,5-Bis(trifluoromethyl)phenethoxy)(4-fluorophenyl)(morpholino)methyl)-1H-1,2,4-triazol-5(4H)-one170902-81-5C₂₃H₂₁F₇N₄O₃

Aprepitant-d4 chemical structure, C23H21F7N4O3, CAS 1133387-60-6

Aprepitant-d41133387-60-6C₂₃H₂₁F₇N₄O₃1 supplier

5-(((2S,3S)-2-((R)-1-(3,5-Bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholino)methyl)-1H-1,2,4-triazol-3(2H)-one chemical structure, C23H21F7N4O3, CAS 172822-28-5

5-(((2S,3S)-2-((R)-1-(3,5-Bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholino)methyl)-1H-1,2,4-triazol-3(2H)-one172822-28-5C₂₃H₂₁F₇N₄O₃

5-(((2R,3R)-2-((S)-1-(3,5-Bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholino)methyl)-1H-1,2,4-triazol-3(2H)-one chemical structure, C23H21F7N4O3, CAS 1242175-34-3

5-(((2R,3R)-2-((S)-1-(3,5-Bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholino)methyl)-1H-1,2,4-triazol-3(2H)-one1242175-34-3C₂₃H₂₁F₇N₄O₃

5-(((2S,3S)-2-((S)-1-(3,5-Bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholino)methyl)-1H-1,2,4-triazol-3(2H)-one chemical structure, C23H21F7N4O3, CAS 1242175-40-1

5-(((2S,3S)-2-((S)-1-(3,5-Bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholino)methyl)-1H-1,2,4-triazol-3(2H)-one1242175-40-1C₂₃H₂₁F₇N₄O₃

Aprepitant-13C2,d2 (major) chemical structure, C23H21F7N4O3, CAS 1217676-37-3

Aprepitant-13C2,d2 (major)1217676-37-3C₂₃H₂₁F₇N₄O₃

rac-Aprepitant-d4 chemical structure, C23H21F7N4O3, CAS 2748471-42-1

rac-Aprepitant-d42748471-42-1C₂₃H₂₁F₇N₄O₃

Similar structures

Nearest neighbours by Morgan fingerprint Tanimoto similarity

Fosaprepitant chemical structure, C23H22F7N4O6P, CAS 172673-20-0

Fosaprepitant dimeglumine chemical structure, C37H56F7N6O16P, CAS 265121-04-8

Same formula isomers

Different compounds that share this molecular formula

All isomers

3-[[(2R,3S)-2-[(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-3-(3-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one chemical structure, C23H21F7N4O3, CAS 172676-88-9

3-[[(2R,3S)-2-[(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-3-(3-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one172676-88-9C₂₃H₂₁F₇N₄O₃

Aprepitant impurity 43 chemical structure, C23H21F7N4O3, CAS 172673-70-0

Aprepitant impurity 43172673-70-0C₂₃H₂₁F₇N₄O₃

Frequently asked questions

Quick answers about Aprepitant, based on the data on this page

What is Aprepitant?

Aprepitant is a morpholine-based antiemetic, which is or the prevention of acute and delayed nausea and vomiting associated with initial and repeat courses of highly emetogenic cancer chemotherapy. Aprepitant is a selective high-affinity antagonist of human substance P/neurokinin 1 (NK1) receptors.

What is the CAS number of Aprepitant?

The CAS registry number of Aprepitant is 170729-80-3. Other or deprecated CAS numbers: 321125-94-4.

What is the molecular formula and weight of Aprepitant?

The molecular formula of Aprepitant is C23H21F7N4O3 and its molar mass is 534.43 g/mol.

What is Aprepitant used for?

Known uses and roles of Aprepitant include analgesic, antagonist, anti-hiv agent, antidepressant, antiemetic and 12 more.

Is Aprepitant hazardous?

Aprepitant carries the GHS signal word "Warning". Main hazards: causes serious eye irritation, suspected of causing cancer, may cause damage to organs through prolonged or repeated exposure. This summary is not an SDS, always read the supplier safety data sheet.

What is the HS code of Aprepitant?

Aprepitant is usually classified under HS code 293499 (Nucleic acids and their salts, whether or not chemically defined, other heterocyclic…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Aprepitant?

CompoundList lists 119 suppliers of Aprepitant in China, United States, India, Spain and 17 more. Send one free request to get and compare quotes. Your contact details stay private until you accept a quote.

Where can I buy Aprepitant in India?

17 suppliers in India list Aprepitant on CompoundList. Filter the suppliers list by country and send a request to compare prices, grades and delivery times.

What is the price of Aprepitant?

Suppliers quote Aprepitant on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

Practical guides that help when you source, ship or handle Aprepitant

Aprepitant

Key facts

What is Aprepitant?

Identifiers

Synonyms

Physical and chemical properties

Physical and chemical properties

Computed descriptors

Murcko scaffold

Safety and hazards

Hazard statements

Aprepitant suppliers

Where suppliers are based

Send one request to many suppliers

Aprepitant price

Uses and applications

Pharmacological actions

Roles

Pharmacology

Regulatory status

Health and food

HS code and trade data

Global trade

Frequently asked questions

What is Aprepitant?

What is the CAS number of Aprepitant?

What is the molecular formula and weight of Aprepitant?

What is Aprepitant used for?

Is Aprepitant hazardous?

What is the HS code of Aprepitant?

Where can I buy Aprepitant?

Where can I buy Aprepitant in India?

What is the price of Aprepitant?

Guides for buyers

Get quotes for Aprepitant

Key facts

What is Aprepitant?

Identifiers

Synonyms

Physical and chemical properties

Physical and chemical properties

Computed descriptors

Murcko scaffold

Safety and hazards

Hazard statements

Aprepitant suppliers

Where suppliers are based

Send one request to many suppliers

Aprepitant price

Uses and applications

Pharmacological actions

Roles

Pharmacology

Regulatory status

Health and food

HS code and trade data

Global trade

Related chemicals

Stereoisomers and isotopic forms

Similar structures

Same formula isomers

Frequently asked questions

What is Aprepitant?

What is the CAS number of Aprepitant?

What is the molecular formula and weight of Aprepitant?

What is Aprepitant used for?

Is Aprepitant hazardous?

What is the HS code of Aprepitant?

Where can I buy Aprepitant?

Where can I buy Aprepitant in India?

What is the price of Aprepitant?

Guides for buyers

Get quotes for Aprepitant