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Aprepitant-[13C2,d2] (Major)

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General Information
Catalog: BLP-003329
CAS: 1217676-37-3
Molecular Formula: C21[13C]2H19D2F7N4O3
Molecular Weight: 538.42

Chemical Structure

Description	Aprepitant-[13C2,d2] (Major) is deuterated at the 1 position and on the ajacent methyl. The 1 position is the benylic position of the bis(trifluoromethyl) phenyl. Labelled analogue of Aprepitant, a specific NK-1R antagonist used as an antiemetic agent.
Synonyms	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-13C2,d2; Emend-13C2,d2; MK-0869-13C2,d2
IUPAC Name	3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-1,2-dideuterioethoxy]-3-(4-fluorophenyl)morpholin-4-yl](1-13C)methyl]-(3-13C)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/i1D,11+1,12D,18+1
InChI Key	ATALOFNDEOCMKK-IPWSJXMKSA-N
Melting Point	217-221°C
Solubility	Soluble in Chloroform, Methanol
Appearance	Off-white Solid
Storage	-20°C