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Product Overview

Product Code

TRC-A123700

CAS Number

96989-76-3

Product Format

Neat

Molecular Formula

C13 H18 Br2 N2 O . C9 H10 N4 O4

Molecular Weight

616.30

Product Categories

TRC, Non-steroidal anti-inflammatory drugs (NSAIDs), Non-steroidal anti-inflammatory drugs (NSAIDs), Non-steroidal anti-inflammatory drugs (NSAIDs), Impurity Reference Materials

Alternate CAS Number

Free base: 18683-91-5

Documentation

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Product Information

Chemical Data

Analyte Name

Acebrophylline

CAS Number

96989-76-3

Molecular Formula

C13 H18 Br2 N2 O . C9 H10 N4 O4

Molecular Weight

616.30

Accurate Mass

614.0488

SMILES

CN1C(=O)N(C)c2ncn(CC(=O)O)c2C1=O.Nc3c(Br)cc(Br)cc3CN[C@@H]4CC[C@@H](O)CC4

InChI

InChI=1S/C13H18Br2N2O.C9H10N4O4/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10;1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h5-6,10-11,17-18H,1-4,7,16H2;4H,3H2,1-2H3,(H,14,15)/t10-,11-;

IUPAC

4-[(2-amino-3,5-dibromophenyl)methylamino]cyclohexan-1-ol;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid

Alternate CAS Number

Free base: 18683-91-5

Product Data

Storage Temperature

+4°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat

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