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Aprepitant-[d4]

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General Information
Catalog: BLP-011789
CAS: 1133387-60-6
Molecular Formula: C23H17D4F7N4O3
Molecular Weight: 538.46

Chemical Structure

Description	Aprepitant-[d4] is the labelled analogue of Aprepitant. Aprepitant is a selective neurokinin-1 (NK-1) receptor antagonist used as an antiemetic agent.
Synonyms	Aprepitant D4; 5-[[(2R,3S)-2-[(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl-d4)-4-morpholinyl]methyl]-1,2-dihydro-3H-1,2,4-triazol-3-one; Emend-d4; MK 0869-d4; MK 869-d4
IUPAC Name	3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(2,3,5,6-tetradeuterio-4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
Related CAS	170729-80-3 (unlabelled)
Canonical SMILES	CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC2C(N(CCO2)CC3=NNC(=O)N3)C4=CC=C(C=C4)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/i2D,3D,4D,5D
InChI Key	ATALOFNDEOCMKK-NSVJKUEGSA-N
Melting Point	243-244 °C
Purity	≥97%; ≥98% atom D
Solubility	Soluble in DMSO (Slightly), Methanol (Slightly, Sonicated)
Appearance	White Solid
Storage	Store at -20°C