2,4-Dichloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine CAS 781612-89-3
| CAS No. | 781612-89-3 |
| Molecular Formula | C8H9Cl2N3 |
| Molecular Weight | 218.08 g/mol |
| Category | Pharmaceutical Standards / API Standards |
| Availability | In Stock |
Chemical Structure
Description
2,4-Dichloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (CAS 781612-89-3) is a high-purity analytical reference standard with the molecular formula C8H9Cl2N3 and a molecular weight of 218.08 g/mol.
Structurally, 2,4-Dichloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (C8H9Cl2N3) contains a nitrogen-containing heterocyclic scaffold, a nitrile group, chlorine substitution. The molecule exhibits a degree of unsaturation (DBE) of 5.0, corresponding to approximately 5 ring(s) or double-bond equivalent(s). With a molecular weight of 218.08 g/mol, it falls into the medium-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.
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 | C8H9Cl2N3 |
| Molecular Weight | 218.08 g/mol |
| Appearance | Off-white to pale yellow crystalline powder. (slight halide-like odor, faint amine-like odor, low volatility) |
| 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) | 5.0 |
| UV Absorption | UV-absorbing |
| Structural Features | Aromatic ring present |
| CAS Registry Year (est.) | 1986 |
| Halogen Content | Cl-containing |
| Nitrogen Atoms | 3 |
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Recommended Standards
- 2,3-Dichloro-N,N-dimethylbenzamide (CAS 90526-00-4)
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- 2,4-DIchloro-n-ethylbenzamide (CAS 66896-66-0)
- 5-Fluoro-6-hydroxy-1-naphthoic acid (CAS 847802-85-1)
- (2E)-3-(4-Bromo-2-fluorophenyl)prop-2-enamide (CAS 568595-13-1)
- N2-(4-aminophenyl)-N4,N4,6-trimethylpyrimidine-2,4-diamine (CAS 1395786-40-9)
- Methyl 2-(6-chloro-2,3-dihydrofuro[3,2-b]pyridin-3-yl)acetate (CAS 2088742-48-5)
- Sulfapyridine-d4 (CAS 2748541-54-8)
- (R)-2-((R)-2-cyclohexyl-2-(pyrazine-2-carboxamido)acetamido)-3,3-dimethylbutanoic acid (CAS 1616728-80-3)
- 6-(2,2,2-Trifluoroethyl)nicotinonitrile (CAS 1379055-74-9)
- 3-(Methyl(phenyl)amino)acrylaldehyde (CAS 14189-82-3)
- 2-methyl-1,2,3,4-tetrahydroisoquinolin-5-amine dihydrochloride (CAS 1210711-82-2)
- Peptide Impurity 26 (CAS 1350456-66-4)
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