(3-(2-Chloro-6-fluorophenyl)-5-methylisoxazol-4-yl)(5-(chlorodifluoromethyl)-2,3-dihydro-1H-1,4-diazepin-1-yl)methanone CAS 439096-47-6
| CAS No. | 439096-47-6 |
| Molecular Formula | C17H12Cl2F3N3O2 |
| Molecular Weight | 418.20 g/mol |
| Category | Pharmaceutical Standards / API Standards |
| Availability | In Stock |
Chemical Structure
Description
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.
(3-(2-Chloro-6-fluorophenyl)-5-methylisoxazol-4-yl)(5-(chlorodifluoromethyl)-2,3-dihydro-1H-1,4-diazepin-1-yl)methanone (CAS 439096-47-6), molecular formula C17H12Cl2F3N3O2 and molecular weight 418.20 g/mol, is a CATO reference standard with documented purity and traceability.
The molecular framework of (3-(2-Chloro-6-fluorophenyl)-5-methylisoxazol-4-yl)(5-(chlorodifluoromethyl)-2,3-dihydro-1H-1,4-diazepin-1-yl)methanone (C17H12Cl2F3N3O2) is characterized by a steroid core, an amide group, a hydroxyl group, an ether linkage, fluorine/chlorine 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. Nitrogen-containing functional groups confer excellent ionization efficiency in positive-ion electrospray (ESI) mode, making the compound well suited to LC-MS/MS analysis.
As a certified reference material (CRM), (3-(2-Chloro-6-fluorophenyl)-5-methylisoxazol-4-yl)(5-(chlorodifluoromethyl)-2,3-dihydro-1H-1,4-diazepin-1-yl)methanone meets the metrological traceability requirements of ISO/IEC 17025 laboratories. Batch-to-batch consistency is monitored via control charts to guarantee comparable assigned values across lots.
Physical & Chemical Properties
| Molecular Formula | C17H12Cl2F3N3O2 |
| Molecular Weight | 418.20 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) | 11.0 |
| UV Absorption | UV-absorbing |
| Structural Features | Aromatic ring present |
| CAS Registry Year (est.) | 2025 |
| Halogen Content | F/Cl-containing |
| Nitrogen Atoms | 3 |
Related Chloro Standards
- (R)-4-chloro-6-(1-(4-chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl)-2,2,2-trifluoroethoxy)pyrimidin-2-amine (CAS 1675978-29-6)
- 1-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}-3-cyanopropan-2-yl 4-chlorobenzoate (CAS 338968-33-5)
- (4-((3-Chloro-5-(trifluoromethyl)pyridin-2-yl)methyl)piperazin-1-yl)(4-chlorophenyl)methanone (CAS 1311278-56-4)
- 1-(3-Chloro-5-(trifluoromethyl)pyridin-2-yl)piperidin-4-one O-(4-chlorobenzyl) oxime (CAS 250714-04-6)
- 1-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]-N-(4-chlorophenyl)piperidine-4-carboxamide (CAS 337919-69-4)
- 2-(3-Chloro-5-(trifluoromethyl)pyridin-2-yl)-1-(4-(3-chlorophenyl)piperazin-1-yl)ethan-1-one (CAS 691858-21-6)
- 2-(4-(3-Chloro-5-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)-1-(4-chlorophenyl)ethan-1-one (CAS 338979-09-2)
- (E)-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methoxy}({[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methylidene})amine (CAS 400081-12-1)
Recommended Standards
- 1-(Tributylstannyl)isoquinoline (CAS 884658-29-1)
- 3-(Tributylstannyl)isoquinoline (CAS 166114-73-4)
- 1-[3-(2,6-Dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-5-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine (CAS 439120-73-7)
- 3-(Tributylstannyl)quinoline (CAS 166114-72-3)
- 4-((Diisobutylamino)methyl)benzaldehyde (CAS 82413-61-4)
- 1-(2-Methylpropyl)piperidin-4-amine (CAS 42450-36-2)
- 2-Azaspiro[3.4]oct-6-ene (CAS 1638766-90-1)
- N-(thiophen-2-ylmethyl)bicyclo[2.2.1]Heptan-2-amine (CAS 58924-77-9)
- Ledipasvir Impurity 56 (CAS CATO-C4X-331356)
- 3-Pentafluoroethylsulfanyl-propylamine hydrochloride (CAS 1208080-59-4)
- 2-Bromo-1-(4-(piperidin-1-yl)phenyl)ethan-1-one (CAS 210832-84-1)
- 5-Methyl-N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazine-2-carboxamide (CAS 2246802-06-0)
- 2-oxocyclohexanecarbaldehyde (CAS 1193-63-1)
- Neuropeptide FF (CAS 99566-27-5)
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