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Impurities and reference standards

Aprepitant open ring methyl ester

Also known as methyl N-[(Z)-[1-amino-2-[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]ethylidene]amino]carbamate, Hydrazinecarboxylic acid, 2-(2-((2R,3S)-2-((1R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)-4-morpholinyl)-1-iminoethyl)-, methyl ester, Methyl 2-(2-((2R,3S)-2-((1R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)-4-morpholinyl)-1-iminoethyl)hydrazinecarboxylate

CAS 219821-37-1Formula C24H25F7N4O4Molar mass 566.47 g/mol
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Aprepitant open ring methyl ester chemical structure, C24H25F7N4O4, CAS 219821-37-1
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
219821-37-1
Formula
C24H25F7N4O4
Molar mass
566.47 g/mol
HS code
293499
Category
Impurities and reference standards

What is Aprepitant open ring methyl ester?

Plain description, key identifiers and synonyms

Aprepitant open ring methyl ester is a chemical substance with the molecular formula C24H25F7N4O4 and a molar mass of 566.47 g/mol. Its CAS registry number is 219821-37-1. The IUPAC name is methyl N-[(Z)-[1-amino-2-[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]ethylidene]amino]carbamate.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
methyl N-[(Z)-[1-amino-2-[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]ethylidene]amino]carbamate
CAS number
219821-37-1
Molecular formula
C24H25F7N4O4
UNII
TQ265G4AMC
InChIKey
JMBSYJOVXPFTFD-HBUDHLSFSA-N
InChI
InChI=1S/C24H25F7N4O4/c1-13(15-9-16(23(26,27)28)11-17(10-15)24(29,30)31)39-21-20(14-3-5-18(25)6-4-14)35(7-8-38-21)12-19(32)33-34-22(36)37-2/h3-6,9-11,13,20-21H,7-8,12H2,1-2H3,(H2,32,33)(H,34,36)/t13-,20+,21-/m1/s1
Canonical SMILES
COC(=O)NN=C(N)CN1CCOC(OC(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccc(F)cc1
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)C/C(=N/NC(=O)OC)/N)C3=CC=C(C=C3)F

Synonyms

  • methyl N-[(Z)-[1-amino-2-[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]ethylidene]amino]carbamate
  • Hydrazinecarboxylic acid, 2-(2-((2R,3S)-2-((1R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)-4-morpholinyl)-1-iminoethyl)-, methyl ester
  • Methyl 2-(2-((2R,3S)-2-((1R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)-4-morpholinyl)-1-iminoethyl)hydrazinecarboxylate
  • Fosaprepitant Impurity U
  • N-(Destriazolonomethyl) N-(Methylcarboxyacetamidohydrazono) Aprepitant
  • methyl 2-(2-((2R,3S)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholino)-1-iminoethyl)hydrazinecarboxylate
  • Hydrazinecarboxylicacid,2-[2-[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]-1-iminoethyl]-,methylester

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
566.47 g/molcalc.
Exact mass
566.1764 Dacalc.
LogP (octanol/water)
4.97calc.
Topological polar surface area
98.41 Ųcalc.
Hydrogen bond donors
2calc.
Hydrogen bond acceptors
6calc.
Rotatable bonds
7calc.
Heavy atoms
39calc.
Rings
3calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.42calc.
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

Murcko scaffold of this chemical, c1ccc(COC2OCCNC2c2ccccc2)cc1

c1ccc(COC2OCCNC2c2ccccc2)cc1

3 rings, 20 atoms.

31 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.

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

Aprepitant open ring methyl ester suppliers

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Aprepitant open ring methyl ester price

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Uses and applications

What the substance is used for, by industry and function

Applications are not documented for this substance yet. Suppliers often describe uses on their product pages, linked in the suppliers list above.

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Aprepitant open ring methyl ester 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
  1. Ireland26.3%
  2. China15.7%
  3. Singapore10.3%
Top importers
  1. United States24.5%
  2. Germany23.1%
  3. Japan4.5%
Reported customs values in USD, not prices.Full trade data

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

Guides for buyers

Practical guides that help when you source, ship or handle Aprepitant open ring methyl ester

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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