Product Code

TRC-A729802

CAS Number

1217676-37-3

Product Format

Neat

Molecular Formula

C2113C2H19D2F7N4O3

Molecular Weight

538.42

API Family

Aprepitant

Product Categories

TRC, Stable isotopes, Agonist & antagonist analogues, Stable isotopes, API Reference Standards & Research Materials, Additional Neuro Products, Depression, Schizophrenia, Pain and Inflammation, Pharmaceutical Toxicology Reference Materials

Product Type

Stable Isotope Labelled, Bioactive Small Molecule, API

Unlabelled CAS Number

170729-80-3

Price and availability

48-hour USA dispatch time

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Product Information

Chemical Data

Analyte Name

Aprepitant-13C2,d2

CAS Number

1217676-37-3

Molecular Formula

C2113C2H19D2F7N4O3

Molecular Weight

538.42

Accurate Mass

538.1695

SMILES

O=C1N[13C]([13CH2]N2CCO[C@H](O[C@]([2H])(C[2H])C3=CC(C(F)(F)F)=CC(C(F)(F)F)=C3)[C@@H]2C4=CC=C(F)C=C4)=NN1

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

IUPAC

3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-1,2-dideuterioethoxy]-3-(4-fluorophenyl)morpholin-4-yl](113C)methyl]-(313C)1,4-dihydro-1,2,4-triazol-5-one

Unlabelled CAS Number

170729-80-3

SIL Type

Carbon, Deuterium

Product Data

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

API; Stable Isotope Labelled

Product Format

Neat

API Family

Aprepitant

Product Description

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),

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Aprepitant-13C2,d2 (Major)

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