3-(2-Chlorophenyl)-5-[(1Z)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]-1,2-oxazole-4-carbonitrile CAS 400087-67-4
| CAS No. | 400087-67-4 |
| Molecular Formula | C15H12ClN3O2 |
| Molecular Weight | 301.73 g/mol |
| Category | Pharmaceutical Standards / API Standards |
| Availability | In Stock |
Chemical Structure
Description
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.
3-(2-Chlorophenyl)-5-[(1Z)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]-1,2-oxazole-4-carbonitrile (CAS 400087-67-4), molecular formula C15H12ClN3O2 and molecular weight 301.73 g/mol, is a CATO reference standard with documented purity and traceability.
Structurally, 3-(2-Chlorophenyl)-5-[(1Z)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]-1,2-oxazole-4-carbonitrile (C15H12ClN3O2) contains a nitrogen-containing heterocyclic scaffold, an amide group, a hydroxyl group, an ether linkage, chlorine substitution. The molecule exhibits a degree of unsaturation (DBE) of 11.0, corresponding to approximately 11 ring(s) or double-bond equivalent(s). With a molecular weight of 301.73 g/mol, it falls into the moderately-high-molecular-weight range. Halogen substitution (F/Cl/Br/I) produces a distinctive isotope pattern in mass spectrometry, a valuable aid for qualitative confirmation.
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.
Physical & Chemical Properties
| Molecular Formula | C15H12ClN3O2 |
| Molecular Weight | 301.73 g/mol |
| Appearance | Pale yellow to yellow crystalline powder. (slight halide-like odor) |
| Purity | 97%+ |
| Storage | Store at 2-8°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) | 11.0 |
| UV Absorption | UV-absorbing |
| Structural Features | Aromatic ring present |
| CAS Registry Year (est.) | 2025 |
| Halogen Content | Cl-containing |
| Nitrogen Atoms | 3 |
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