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Application Area
Environmental
Environmental

Stable isotope-labeled compounds are used as environmental pollutant standards for the detection of air, water, soil, sediment and food.

Clinical diagnostic
Clinical diagnostic

In addition to treating various diseases, isotopes are used for imaging, diagnosis, and newborn screening.

Organic Chemistry
Organic Chemistry

Small molecule compounds labeled with stable isotopes can be used as chemical reference for chemical identification, qualitative, quantitative, detection, etc. Various types of NMR solvents can be used to study the structure, reaction mechanism and reaction kinetics of compounds.

Metabolic Research
Metabolic Research

Stable isotope labeling allows researchers to study metabolic pathways in vivo in a safe manner.

Aprepitant-[d4]

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General Information
Catalog: BLP-011789
CAS: 1133387-60-6
Molecular Formula: C23H17D4F7N4O3
Molecular Weight: 538.46
Chemical Structure
Aprepitant-[d4]
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
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