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  • Aprepitant
Name:Aprepitant
CAS No:170729-80-3

PRODUCT DESCRIPTION

  Aprepitant  Intermediates click here

【Name】

Aprepitant
【CAS Registry number】
170729-80-3
【Synonyms】
3H-1,2,4-Triazol-3-one,5-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-1,2-dihydro-,[2R-[2a(R*),3a]]-
Emend
L 754030
MK 0869
MK 869
ONO7436
【Molecular Formula】
C23H21F7N4O3 (Products with the same molecular formula)
【Molecular Weight】
534.43
【Inchi】
InChI=1/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(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC2C(N(CCO2)CC3=NC(=O)NN3)C4=CC=C(C=C4)F
【Isomers 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=NC(=O)
NN3)C4=CC=C(C=C4)F

Chemical and Physical Properties

【Appearance】
Off-White to Light Yellow Cyrstalline Solid
【Density】
1.51 g/cm3
【Refractive Index】
1.564
【Computed Properties】
Molecular Weight:534.426662 [g/mol]
Molecular Formula:C23H21F7N4O3
XLogP3-AA:4.2
H-Bond Donor:2
H-Bond Acceptor:11
Rotatable Bond Count:6
Tautomer Count:5
Exact Mass:534.150188
MonoIsotopic Mass:534.150188
Topological Polar Surface Area:75.2
Heavy Atom Count:37
Formal Charge:0
Complexity:810
Isotope Atom Count:0
Defined Atom Stereocenter Count:3
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:3
Feature 3D Donor Count:3
Feature 3D Cation Count:1
Feature 3D Ring Count:4
Effective Rotor Count:9.2
Conformer Sampling RMSD:1
CID Conformer Count:124

Safety and Handling

【Specification】

Aprepitant , its CAS NO. is 170729-80-3, the synonyms are 3-(((2R,3S)-3-(p-Fluorophenyl)-2-(((alphaR)-alpha-methyl-
3,5-bis(trifluoromethyl)benzyl)oxy)morpholino)methyl)-delta(sup 2)-1,2,4-triazolin-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- ; Emend .

Use and Manufacturing

【Usage】

A novel selective neurokinin-1 (NK-1) receptor antagonist. In vitro studies using human liver microsomes indicate that Aprepitant is metabolised primarily by CYP3A4 with minor metabolism by CYP1A2 and CYP2C19, and no metabolism by CYP2D6, CYP2C9, or CYP2

Biomedical Effects and Toxicity

【Pharmacological Action】
- Drugs used to prevent NAUSEA or VOMITING.

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