Product Code

TRC-S683662

Product Format

Neat

Molecular Formula

C29 D11 H24 F3 N2 O3

Molecular Weight

527.663

Product Categories

TRC, Stable isotopes, API Reference Standards & Research Materials

Product Type

Stable Isotope Labelled, API

Unlabelled CAS Number

1230487-00-9

Price and availability

48-hour USA dispatch time

Freight restricted.

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Product Information

Chemical Data

Analyte Name

Siponimod-D11

Molecular Formula

C29 D11 H24 F3 N2 O3

Molecular Weight

527.663

Accurate Mass

527.329

SMILES

[2H]C1([2H])C([2H])([2H])C([2H])([2H])C([2H])(c2ccc(CO\N=C(/C)\c3ccc(CN4CC(C4)C(=O)O)c(CC)c3)cc2C(F)(F)F)C([2H])([2H])C1([2H])[2H]

InChI

InChI=1S/C29H35F3N2O3/c1-3-21-14-23(10-11-24(21)15-34-16-25(17-34)28(35)36)19(2)33-37-18-20-9-12-26(22-7-5-4-6-8-22)27(13-20)29(30,31)32/h9-14,22,25H,3-8,15-18H2,1-2H3,(H,35,36)/b33-19+/i4D2,5D2,6D2,7D2,8D2,22D

IUPAC

1-[[2-ethyl-4-[(E)-C-methyl-N-[[3-(trifluoromethyl)-4-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)phenyl]methoxy]carbonimidoyl]phenyl]methyl]azetidine-3-carboxylic acid

Unlabelled CAS Number

1230487-00-9

SIL Type

Deuterium

Product Data

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat

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Siponimod-D11

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