5-Chloro-8-methyl-7-(3-methylbut-2-en-1-yl)-6,7,8,9-tetrahydro-2,7,9a-triazabenzo[cd]azulene-1(2H)-thione CAS 257891-65-9
| CAS No. | 257891-65-9 |
| Molecular Formula | C16H20ClN3S |
| Molecular Weight | 321.87 g/mol |
| Category | Pharmaceutical Standards / API Standards |
| Availability | In Stock |
Chemical Structure
Description
Compared with other compounds in its class, the molecular weight of 321.87 g/mol gives 5-Chloro-8-methyl-7-(3-methylbut-2-en-1-yl)-6,7,8,9-tetrahydro-2,7,9a-triazabenzo[cd]azulene-1(2H)-thione distinctive chromatographic separation conditions and mass-spectrometry parameter settings.
CATO supplies 5-Chloro-8-methyl-7-(3-methylbut-2-en-1-yl)-6,7,8,9-tetrahydro-2,7,9a-triazabenzo[cd]azulene-1(2H)-thione (CAS 257891-65-9), a certified reference material (molecular formula C16H20ClN3S, MW 321.87 g/mol) for analytical method development and quality control.
5-Chloro-8-methyl-7-(3-methylbut-2-en-1-yl)-6,7,8,9-tetrahydro-2,7,9a-triazabenzo[cd]azulene-1(2H)-thione (C16H20ClN3S) contains a nitrogen-containing heterocyclic scaffold, a nitrile group, sulfur-containing functionality, chlorine substitution. Halogen substitution raises its density and boiling point, its high carbon-to-hydrogen ratio confers good lipid solubility; these physicochemical properties determine the optimal preparation and storage of its standard solutions. Nitrogen-containing functional groups confer excellent ionization efficiency in positive-ion electrospray (ESI) mode, making the compound well suited to LC-MS/MS analysis.
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 | C16H20ClN3S |
| Molecular Weight | 321.87 g/mol |
| Purity | 97%+ |
| Storage | Store at 2-8°C, protect from light |
| Solubility (reference) | Soluble in DMSO, DMF, methanol |
| Stability | May oxidize slowly on prolonged air exposure; Light-sensitive; avoid direct strong light |
| Degree of Unsaturation (DBE) | 8.0 |
| UV Absorption | UV-absorbing |
| Structural Features | Aromatic ring present |
| CAS Registry Year (est.) | 2025 |
| Halogen Content | Cl-containing |
| Nitrogen Atoms | 3 |
| Sulfur Atoms | 1 |
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Recommended Standards
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- 1,5-Dibromo-3-fluoro-2-(trifluoromethyl)benzene (CAS 1799421-00-3)
- 2-(2-(Bromomethyl)thiazol-5-yl)-5-(difluoromethyl)-1,3,4-oxadiazole (CAS 2653257-16-8)
- 2,4-Dichloro-6-methylbenzenesulphonyl chloride (CAS 175278-26-9)
- 2-(Bromomethyl)-6-cyano-3-(difluoromethyl)pyridine-5-acetic acid (CAS 1805507-73-6)
- 4-(But-3-yn-1-ylamino)benzoic acid (CAS 1407044-69-2)
- 7-Isopropyl-2,3-dihydrobenzofuran (CAS 131180-38-6)
- 2-(4-Chlorophenyl)quinazolin-4(3H)-one (CAS 7455-77-8)
- 2-(2-Phenylethyl)-1,3-thiazole-5-carbaldehyde (CAS 933685-28-0)
- 3-hydroxy-4-methylpentanenitrile (CAS 60234-37-9)
- (R)-1-(2-Aminoethyl)piperidin-3-ol (CAS 1354008-69-7)
- Tirzepatide Impurity 57 (CAS CATO-C4X-324057)
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