Aprepitant-13C2,d2 (Major)

CAS: 1217676-37-3

Ref. TR-A729802

Product Information

• Name: Aprepitant-13C2,d2 (Major)
• 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
• Brand: TRC
• Description: Applications This product is deuterated at the 1 position and on the ajacent methyl. The 1 position is the benylic position of the bis(trifluoromethyl) phenyl. This compound has a mixture of 1 to 4 deuterium atoms, there is no detectable unlabeled material.Aprepitant is a structurally novel substance P neurokinin 1 (NK1) 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 CYP2E1.References Hale, J.J., et al.: J. Med. Chem., 41, 4607 (1998), Campos, D., et al.: J. Clin. Oncol., 19, 1759 (2001), Van Belle, S., et al.: Cancer, 94, 3032 (2002), Majumdar, A.K., et al.: J. Clin. Pharmacol., 46, 291 (2006),

Chemical properties

• Molecular weight: 538.42
• Formula: C₂₁₁₃C₂H₁₉D₂F₇N₄O₃
• Color/Form: Off White Solid
• 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: InChIKey=ATALOFNDEOCMKK-IPWSJXMKSA-N
• SMILES: [2H]C[C@@]([2H])(O[C@H]1OCCN([13CH2][13c]2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1