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Product Overview

Product Code

TRC-A729800

CAS Number

170729-80-3

Product Format

Neat

Molecular Formula

C23 H21 F7 N4 O3

Molecular Weight

534.43

API Family

Aprepitant

Product Categories

TRC, Neurotransmission, Pain and Inflammation, API Reference Standards & Research Materials, Building Blocks

Product Type

API, Synthesis tool

Documentation

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Product Information

Chemical Data

Analyte Name

Aprepitant

CAS Number

170729-80-3

Molecular Formula

C23 H21 F7 N4 O3

Molecular Weight

534.43

Accurate Mass

534.1502

SMILES

C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1c3ccc(F)cc3)c4cc(cc(c4)C(F)(F)F)C(F)(F)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

IUPAC

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

Product Data

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat

API Family

Aprepitant

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