An internal standard for the quantification of aprepitant
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rac-Aprepitant-d4

Item No. 25232

Product Insert (PDF)Safety Data Sheet (SDS) (PDF)
Technical Information
Formal Name
5-((2-(1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl-2,3,5,6-d4)morpholino)methyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CAS Number
2748471-42-1
Molecular Formula
C23H17D4F7N4O3
Formula Weight
538.5
Purity
≥99% deuterated forms (d1-d4)
Formulation
A solid
Solubility(Learn about Variance in Solubility)
DMF: 25 mg/mlDMSO: 16 mg/mlEthanol: 3 mg/ml
SMILES
O=C(N1)NN=C1CN(CCO2)C(C3=C([2H])C([2H])=C(F)C([2H])=C3[2H])C2OC(C)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4
InChi Code
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)/i2D,3D,4D,5D
InChi Key
ATALOFNDEOCMKK-QFFDRWTDSA-N
Shipping & Storage Information
Storage
-20°C
Shipping
Room temperature in continental US; may vary elsewhere
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    500 µg

    $260

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    1 mg

    $468

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    Product Description

    rac-Aprepitant-d4 is intended for use as an internal standard for the quantification of aprepitant (Item No. 14867) by GC- or LC-MS. Aprepitant an antiemetic compound and antagonist of the neurokinin-1 (NK1) receptor (Ki = 3 nM; IC50 = 0.09 nM for the human receptor).1,2 It is selective for NK1 over NK3 receptors (Ki = 454.1 nM for human NK3).1 In vivo, aprepitant (1 mg/kg) prevents plasma extravasation into the esophagus of guinea pigs induced by substance P (Item No. 24035).3 It also reduces NK1-agonist-induced foot tapping in gerbils. Formulations containing aprepitant have been used to prevent chemotherapy-induced nausea and vomiting.

    WARNING This product is not for human or veterinary use.

    References & Product Citations
    Product Description References

    1. Bissantz, C., Bohnert, C., Hoffmann, T., et al. Identification of a crucial amino acid in the helix position 6.51 of human tachykinin neurokinin 1 and 3 receptors contributing to the insurmountable mode of antagonism by dual NK1/NK3 antagonists. J. Med. Chem. 55(11), 5061-5076 (2012).

    2. Finke, P.E., Meurer, L.C., Levorse, D.A., et al. Cyclopentane-based human NK1 antagonists. Part 1: Discovery and initial SAR. Bioorg. Med. Chem. Lett. 16(17), 4497-4503 (2006).

    3. Meurer, L.C., Finke, P.E., Owens, K.A., et al. Cyclopentane-based human NK1 antagonists. Part 2: Development of potent, orally active, water-soluble derivatives. Bioorg. Med. Chem. Lett. 16(17), 4504-4511 (2006).