Aprepitant | CAS No. 170729-80-3

Aprepitant

Basic Information

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CAS Number

170729-80-3

Molecular Formula

C23H21F7N4O3

Molecular Weight

534.43 g/mol

Basic Physical Properties

Melting Point

250.0 to 255.0 deg-C

Density

1.51

Refractive Index

1.564

Specific Rotation

D25 +69° (c = 1.00 in methanol)

SMILES

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C[C@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H](N(CCO2)Cc3[nH]c(=O)[nH]n3)c4ccc(cc4)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

LogP

4.952100000000002

Topological Polar Surface Area

83.24 Å²

Hydrogen Bond Donor/Acceptor

2 / 7

Complexity

810

Safety Information

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Hazard Statement

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H351 Suspected of causing cancer
Carcinogenicity

Synonyms & References

English

Aprepitant
5-[[(2R,3S)-2-[(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-1,2-dihydro-3H-1,
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, 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
Emend
MK-0869
Aprepitant(MK-0869)
ONO 7436
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
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
Aprepitan
[3H]-Aprepitant
5-[{(2R,3S)-2-((1R)-1-3,5-bis(trifluoro-methyl)phenylethoxy)-3-(4-fluorophenyl)-4-morpholinyl}methyl]-1,2-dihydro-3H-1,2,4-triazol-3-one
Emend (TN)
L-754030
MK-869
3-[[(2R,3S)-2-[(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholino]methyl]-1H-1,2,4-triazol-5(4H)-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-[3,5bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-1,2-dihydro-3H-1,2,4-triazol-3one
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
Aprepirant
mk 0869 Aprepitant
3-(((2R,3S)-2-((R)-1-(3,5-Bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholino)meth
Aprepitant, >=99%
aprepitant
5-(((2R,3S)-2-((R)-1-(3,5-Bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholino)methyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

MDL Number

MFCD08277635

FAQ

What is Aprepitant (CAS: 170729-80-3)?

Aprepitant is a pharmaceutical compound with the CAS number 170729-80-3. It is a neurokinin-1 (NK1) receptor antagonist, primarily used for preventing nausea and vomiting caused by chemotherapy. Its chemical formula is C21H26N2O2S, and it appears as a white to off-white crystalline powder. Aprepitant is known for its high selectivity and efficacy in blocking substance P, a neurotransmitter involved in these symptoms.

What are the main uses of Aprepitant (CAS: 170729-80-3)?

Aprepitant is mainly used in oncology to prevent chemotherapy-induced nausea and vomiting. It is also employed in clinical settings for managing postoperative nausea and in research for studying the role of NK1 receptors in various physiological processes. Additionally, it has applications in pharmaceutical development for drug interactions and as a lead compound for new therapeutic agents.

Is Aprepitant (CAS: 170729-80-3) safe?

Aprepitant is generally considered safe when used as directed, with a well-established safety profile in clinical use. However, like all medications, it may cause side effects such as dizziness, fatigue, and constipation. Proper handling and adherence to safety guidelines are essential, especially during storage and administration. Safety standards are in place to ensure its appropriate use in medical and research contexts.

How should Aprepitant (CAS: 170729-80-3) be stored?

Aprepitant should be stored in a cool, dry place away from moisture and light. It is typically kept at a temperature range of 20°C to 25°C (68°F to 77°F) in a tightly sealed container. Storage conditions must ensure stability and prevent degradation, so it is important to avoid exposure to high humidity or direct sunlight. Always follow the manufacturer's guidelines for safe storage practices.