[2-Bromo-6-(6-tert-butyl-8-fluoro-1-oxo-1,2-dihydrophthalazin-2-yl)phenyl]methyl acetate CAS 1413063-73-6
| CAS No. | 1413063-73-6 |
| Molecular Formula | C21H20BrFN2O3 |
| Molecular Weight | 447.30 g/mol |
| Category | Pharmaceutical Standards / API Standards |
| Availability | In Stock |
Chemical Structure
Description
The molecular framework of [2-Bromo-6-(6-tert-butyl-8-fluoro-1-oxo-1,2-dihydrophthalazin-2-yl)phenyl]methyl acetate (C21H20BrFN2O3) is characterized by a steroid core, an amide group, a hydroxyl group, an ether linkage, fluorine/bromine substitution. 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. Halogen substitution (F/Cl/Br/I) produces a distinctive isotope pattern in mass spectrometry, a valuable aid for qualitative confirmation.
[2-Bromo-6-(6-tert-butyl-8-fluoro-1-oxo-1,2-dihydrophthalazin-2-yl)phenyl]methyl acetate (CAS 1413063-73-6), molecular formula C21H20BrFN2O3 and molecular weight 447.30 g/mol, is a CATO reference standard with documented purity and traceability.
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 Formula | C21H20BrFN2O3 |
| Molecular Weight | 447.30 g/mol |
| Appearance | Pale yellow to yellow crystalline powder. (slight halide-like odor, low volatility) |
| Purity | 97%+ |
| Storage | Store in a cool place (≤25°C), protect from light, keep sealed and dry |
| Solubility (reference) | Soluble in DMSO, DMF, methanol |
| Stability | May oxidize slowly on prolonged air exposure; Light-sensitive; avoid direct strong light; Hygroscopic; reseal immediately after opening; Contains ester bond; hydrolyzes under strong alkaline conditions |
| Degree of Unsaturation (DBE) | 12.0 |
| UV Absorption | UV-absorbing |
| Structural Features | Aromatic ring present |
| CAS Registry Year (est.) | 1991 |
| Halogen Content | F/Br-containing |
| Nitrogen Atoms | 2 |
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