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Product Overview

Product Code

TRC-D450250

CAS Number

1654820-87-7

Product Format

Neat

Molecular Formula

C25H26N6O4

Molecular Weight

474.51

API Family

Ibrutinib

Product Categories

TRC, Enzyme inhibitors, Impurity Reference Materials , Kinase Modulators

Product Type

Impurity, Metabolite, API

Alternate CAS Number

No stereochemistry: 1226872-27-0

Documentation

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Product Information

Chemical Data

Analyte Name

Dihydrodiol Ibrutinib

CAS Number

1654820-87-7

Molecular Formula

C25H26N6O4

Molecular Weight

474.51

SMILES

NC1=C2C(N([C@@H]3CCCN(C(C(O)CO)=O)C3)N=C2C4=CC=C(OC5=CC=CC=C5)C=C4)=NC=N1

InChI

InChI=1S/C25H26N6O4/c26-23-21-22(16-8-10-19(11-9-16)35-18-6-2-1-3-7-18)29-31(24(21)28-15-27-23)17-5-4-12-30(13-17)25(34)20(33)14-32/h1-3,6-11,15,17,20,32-33H,4-5,12-14H2,(H2,26,27,28)/t17-,20?/m1/s1

Alternate CAS Number

No stereochemistry: 1226872-27-0

Product Data

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Metabolite

Product Format

Neat

API Family

Ibrutinib

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