12-chloro-3-methyl-3,4,7,9,11-pentazatricyclo[6.4.0.0²⁶]dodeca-1(12),2(6),4,8,10-pentaene CAS 2459389-00-3
| CAS No. | 2459389-00-3 |
| Molecular Formula | C8H16ClN5 |
| Molecular Weight | 217.70 g/mol |
| Category | Pharmaceutical Standards / API Standards |
| Availability | In Stock |
Chemical Structure
Description
The occurrence of 12-chloro-3-methyl-3,4,7,9,11-pentazatricyclo[6.4.0.0²⁶]dodeca-1(12),2(6),4,8,10-pentaene is closely related to a nitrile group, chlorine substitution in its molecular formula, which determines its behaviour during synthesis, purification, or degradation.
12-chloro-3-methyl-3,4,7,9,11-pentazatricyclo[6.4.0.0²⁶]dodeca-1(12),2(6),4,8,10-pentaene (CAS 2459389-00-3), molecular formula C8H16ClN5 and molecular weight 217.70 g/mol, is a CATO reference standard with documented purity and traceability.
Structurally, 12-chloro-3-methyl-3,4,7,9,11-pentazatricyclo[6.4.0.0²⁶]dodeca-1(12),2(6),4,8,10-pentaene (C8H16ClN5) contains a nitrile group, chlorine substitution. The molecule exhibits a degree of unsaturation (DBE) of 3.0, corresponding to approximately 3 ring(s) or double-bond equivalent(s). With a molecular weight of 217.70 g/mol, it falls into the medium-molecular-weight range. 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.
As a certified reference material (CRM), 12-chloro-3-methyl-3,4,7,9,11-pentazatricyclo[6.4.0.0²⁶]dodeca-1(12),2(6),4,8,10-pentaene 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 | C8H16ClN5 |
| Molecular Weight | 217.70 g/mol |
| Appearance | White to pale yellow crystalline powder. (slight halide-like odor, faint amine-like odor) |
| Purity | 97%+ |
| Storage | Store at 2-8°C, protect from light, keep tightly closed to prevent evaporation |
| 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) | 3.0 |
| UV Absorption | UV-absorbing |
| CAS Registry Year (est.) | 2000 |
| Halogen Content | Cl-containing |
| Nitrogen Atoms | 5 |
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- 3-(Chloromethyl)-5-(diethoxymethyl)-1,2,4-oxadiazole (CAS 2137762-37-7)
- (2S,4R)-1-(tert-Butoxycarbonyl)-4-(3-phenylpropyl)pyrrolidine-2-carboxylic acid (CAS 220424-73-7)
- Palmitoyl Tripeptide -5 · 2 TFA (CAS 623172-56-5)
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