2-{[(2-chlorophenyl)methyl]sulfanyl}-3-methyl-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one CAS 339101-44-9
| CAS No. | 339101-44-9 |
| Molecular Formula | C13H10ClF3N2OS |
| Molecular Weight | 334.74 g/mol |
| Category | Pharmaceutical Standards / API Standards |
| Availability | In Stock |
Chemical Structure
Description
Recommended for analytical method development and validation; each product is supplied with a full Certificate of Analysis (COA) ensuring ISO 17034 metrological traceability.
2-{[(2-chlorophenyl)methyl]sulfanyl}-3-methyl-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one (CAS 339101-44-9), molecular formula C13H10ClF3N2OS and molecular weight 334.74 g/mol, is a CATO reference standard with documented purity and traceability.
The molecular framework of 2-{[(2-chlorophenyl)methyl]sulfanyl}-3-methyl-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one (C13H10ClF3N2OS) is characterized by a nitrogen-containing heterocyclic scaffold, an amide group, sulfur-containing functionality, a hydroxyl group, an ether linkage, fluorine/chlorine substitution. In reversed-phase chromatography, its retention is governed primarily by its high hydrophobicity (logP), which provides a practical basis for HPLC-UV/DAD or LC-MS method development. Halogen substitution (F/Cl/Br/I) produces a distinctive isotope pattern in mass spectrometry, a valuable aid for qualitative confirmation.
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 | C13H10ClF3N2OS |
| Molecular Weight | 334.74 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 | F/Cl-containing |
| Nitrogen Atoms | 2 |
| Sulfur Atoms | 1 |
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Recommended Standards
- 2-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]-N-[(thiophen-2-yl)methyl]acetamide (CAS 477850-27-4)
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- 2-((4-Chlorobenzyl)thio)-3-methyl-6-(trifluoromethyl)pyrimidin-4(3H)-one (CAS 339101-38-1)
- 5-((2-Chlorobenzyl)thio)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde (CAS 321533-90-8)
- 7-((Tert-butoxycarbonyl)amino)-2-oxaspiro[3.5]Nonane-7-carboxylic acid (CAS 1823263-41-7)
- (S)-2-Amino-2-(4-(tert-butyl)phenyl)ethan-1-ol (CAS 191109-50-9)
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- Neostigmine impurity 47 (CAS CATO-C4X-204247)
- Cefixime Impurity C17 (CAS 84080-68-2)
- 2-(2,5-Dimethylthiophen-3-yl)ethan-1-ol (CAS 26421-50-1)
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- N-(6-Methoxybenzo[d]thiazol-2-yl)-3-methylbut-2-enamide (CAS 686281-56-1)
- Tau Peptide (275-305) (Repeat 2 Domain) trifluoroacetate salt (CAS 330456-25-2)
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