Product Code

TRC-C633402

CAS Number

136765-30-5

Product Format

Neat

Molecular Formula

C18 2H3 H20 N O4

Molecular Weight

320.40

Product Categories

TRC, Stable isotopes, Reference Materials for Cocaine and Related Substances

Product Type

Stable Isotope Labelled, Bioactive Small Molecule

Unlabelled CAS Number

529-38-4

Price and availability

48-hour USA dispatch time

Freight restricted.

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Product Information

Chemical Data

Analyte Name

Cocaethylene-D3

CAS Number

136765-30-5

Molecular Formula

C18 2H3 H20 N O4

Molecular Weight

320.40

Accurate Mass

320.1815

SMILES

[2H]C([2H])([2H])N1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)c3ccccc3)C(=O)OCC

InChI

InChI=1S/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3/t13-,14+,15-,16+/m0/s1/i2D3

IUPAC

ethyl (1S,3S,4R,5R)-3-benzoyloxy-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octane-4-carboxylate

Unlabelled CAS Number

529-38-4

SIL Type

Deuterium

Product Data

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat

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Cocaethylene-d3

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