Aprepitant impurity 13
Also known as Aprepitant Impurity S, (2R,3S)-2-[(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-(phenylmethyl)morpholine, (2R,3S)-4-benzyl-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholine
Key facts
What buyers check first
- CAS number
- 2377328-01-1
- Formula
- C27H24F7NO2
- Molar mass
- 527.48 g/mol
- HS code
- 293499
- Category
- Impurities and reference standards
What is Aprepitant impurity 13?
Plain description, key identifiers and synonyms
Aprepitant impurity 13 is a chemical substance with the molecular formula C27H24F7NO2 and a molar mass of 527.48 g/mol. Its CAS registry number is 2377328-01-1. The IUPAC name is (2R,3S)-4-benzyl-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine.
Identifiers
Registry numbers, names and line notations, tap to copy
- IUPAC name
- (2R,3S)-4-benzyl-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine
- CAS number
- 2377328-01-1Other or deprecated CAS: 1254261-32-9, 183664-56-4
- Molecular formula
- C27H24F7NO2
- UNII
- 65WST2HT48
- InChIKey
- VCCMYHFCDISHPD-HCOMASKESA-N
- InChI
- InChI=1S/C27H24F7NO2/c1-17(20-13-21(26(29,30)31)15-22(14-20)27(32,33)34)37-25-24(19-7-9-23(28)10-8-19)35(11-12-36-25)16-18-5-3-2-4-6-18/h2-10,13-15,17,24-25H,11-12,16H2,1H3/t17-,24+,25-/m1/s1
- Canonical SMILES
- CC(OC1OCCN(Cc2ccccc2)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=CC=CC=C3)C4=CC=C(C=C4)F
Synonyms
- Aprepitant Impurity S
- (2R,3S)-2-[(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-(phenylmethyl)morpholine
- (2R,3S)-4-benzyl-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholine
- Morpholine, 2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-(phenylmethyl)-, (2R,3S)-
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 | 527.48 g/molcalc.Computed value |
|---|---|
| Exact mass | 527.1695 Dacalc.Computed value |
| LogP (octanol/water) | 7.54calc.Computed value |
| Topological polar surface area | 21.7 Ųcalc.Computed value |
| Hydrogen bond donors | 0calc.Computed value |
| Hydrogen bond acceptors | 3calc.Computed value |
| Rotatable bonds | 6calc.Computed value |
| Heavy atoms | 37calc.Computed value |
| Rings | 4calc.Computed value |
| Aromatic rings | 3calc.Computed value |
| Fraction sp3 carbons | 0.33calc.Computed value |
| Formal charge | 0calc.Computed value |
| Stereocentres | 3calc.Computed value |
| Lipinski rule of five | Fails (2 violations)calc.Computed value |
Calculated for screening. Confirm critical figures with the supplier.
Murcko scaffold
The ring system that remains when every side chain is removed
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 impurity 13 suppliers
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Aprepitant impurity 13 price
Indicative price range per kg from live supplier offers
Suppliers quote this chemical on request. Send one free request and compare quotes side by side.
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 impurity 13 is traded under.
Nucleic acids and their salts, other heterocyclic compounds, not elsewhere classified in heading 2934
- United States24.5%
- Germany23.1%
- Japan4.5%
The HS code shown for Aprepitant impurity 13 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.
Related chemicals
Parent and salt forms, stereoisomers, similar structures and isomers
Salt and hydrate forms
Records that share this compound as their parent
Similar structures
Nearest neighbours by Morgan fingerprint Tanimoto similarity
![2-[(2R,3S)-2-[(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]acetic acid chemical structure, C22H20F7NO4, CAS 419574-15-5](/s/GVUDZYIEVYAUSY-OITMNORJSA-N.svg)
![(2R,3S)-2-[(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-prop-2-ynylmorpholine chemical structure, C23H20F7NO2, CAS 171243-11-1](/s/ZIRNAOHCWUXROB-PUCZYUMASA-N.svg)
![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](/s/ATALOFNDEOCMKK-BYYRLHKVSA-N.svg)
Guides for buyers
Practical guides that help when you source, ship or handle Aprepitant impurity 13
- Article, QualityPharma grades explained: IP vs BP vs USP vs EPWhat the Indian, British, US and European pharmacopoeias are, how their monographs differ, what multi grade claims mean and why a grade alone does not make a product fit for medicines.Read
- Article, SourcingHow to write an RFQ that gets fast and accurate quotesWhat suppliers need to quote quickly and comparably: exact product identity, quantity and packing, delivery terms, documents, samples and payment, with a ready to use template.Read
- Guide, Trade and logisticsHS codes for chemicals and why they matterHow the Harmonized System classifies chemicals, the chapters that matter, the rules for chemically defined compounds and mixtures, and practical steps to find the right code.Read
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