2,3,6,7-Tetrahydro-4'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-spiro[4H-azepine-4,2'-[2H-1]benzopyran]-1(5H)-carboxylic acid 1,1-dimethylethyl ester CAS 911229-46-4

Purity 97%+In StockPharmaceutical Standards
CAS No.911229-46-4
Molecular FormulaC25H36BNO5
Molecular Weight441.37 g/mol
CategoryPharmaceutical Standards / API Standards
AvailabilityIn Stock

Chemical Structure

2,3,6,7-Tetrahydro-4'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-spiro[4H-azepine-4,2'-[2H-1]benzopyran]-1(5H)-carboxylic acid 1,1-dimethylethyl ester CAS 911229-46-4 chemical structure

Description

Compared with other compounds in its class, the molecular weight of 441.37 g/mol gives 2,3,6,7-Tetrahydro-4'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-spiro[4H-azepine-4,2'-[2H-1]benzopyran]-1(5H)-carboxylic acid 1,1-dimethylethyl ester distinctive chromatographic separation conditions and mass-spectrometry parameter settings.

2,3,6,7-Tetrahydro-4'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-spiro[4H-azepine-4,2'-[2H-1]benzopyran]-1(5H)-carboxylic acid 1,1-dimethylethyl ester (CAS 911229-46-4), molecular formula C25H36BNO5 and molecular weight 441.37 g/mol, is a CATO reference standard with documented purity and traceability.

The molecular framework of 2,3,6,7-Tetrahydro-4'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-spiro[4H-azepine-4,2'-[2H-1]benzopyran]-1(5H)-carboxylic acid 1,1-dimethylethyl ester (C25H36BNO5) is characterized by a flavonoid core, an amide group, a hydroxyl group, an ether linkage. In reversed-phase chromatography, its retention is governed primarily by the protonation state of its nitrogen-containing groups, which provides a practical basis for HPLC-UV/DAD or LC-MS method development. The presence of an aromatic ring or conjugated system gives the compound characteristic absorption bands in the UV-Vis region, making it well suited to UV or diode-array detection (DAD).

This reference standard is suitable for quantitative analysis on major chromatographic platforms including HPLC, GC, LC-MS/MS, and GC-MS, serving as an external calibration standard or a system suitability test reference material.

The assigned purity is verified by mass-balance and quantitative NMR (qNMR) approaches, with the expanded uncertainty reported at a 95% confidence level (k=2). Batch homogeneity and stability are independently assessed for every lot.

Physical & Chemical Properties

Molecular FormulaC25H36BNO5
Molecular Weight441.37 g/mol
AppearancePale yellow to yellow crystalline powder
Purity97%+
StorageStore at room temperature, protect from light, keep sealed and dry
Solubility (reference)Soluble in methanol, acetonitrile, DMSO, water (slightly soluble)
StabilityMay oxidize slowly on prolonged air exposure; Light-sensitive; avoid direct strong light
Degree of Unsaturation (DBE)8.5
UV AbsorptionUV-absorbing
Structural FeaturesAromatic ring present
CAS Registry Year (est.)1987
Nitrogen Atoms1

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