1-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl](methyl)amino}-3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile CAS 338399-26-1
| CAS No. | 338399-26-1 |
| Molecular Formula | C19H12ClF4N5O2 |
| Molecular Weight | 453.78 g/mol |
| Category | Pharmaceutical Standards / API Standards |
| Availability | In Stock |
Chemical Structure
Description
The occurrence of 1-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl](methyl)amino}-3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile is closely related to a steroid core, an amide group, a hydroxyl group, an ether linkage, fluorine/chlorine substitution in its molecular formula, which determines its behaviour during synthesis, purification, or degradation.
1-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl](methyl)amino}-3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile (CAS 338399-26-1), molecular formula C19H12ClF4N5O2 and molecular weight 453.78 g/mol, is a CATO reference standard with documented purity and traceability.
1-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl](methyl)amino}-3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile (C19H12ClF4N5O2) contains a steroid core, an amide group, a hydroxyl group, an ether linkage, fluorine/chlorine substitution. It is notably hygroscopic, halogen substitution raises its density and boiling point, the carboxyl group imparts weak acidity; 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.
Recommended for analytical method development and validation; each product is supplied with a full Certificate of Analysis (COA) ensuring ISO 17034 metrological traceability.
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 | C19H12ClF4N5O2 |
| Molecular Weight | 453.78 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) | 14.0 |
| UV Absorption | UV-absorbing |
| Structural Features | Aromatic ring present |
| CAS Registry Year (est.) | 2025 |
| Halogen Content | F/Cl-containing |
| Nitrogen Atoms | 5 |
Related chloro Standards
- N-(3-chloro-2-methylphenyl)-1-(2,4-dichloro-5-isopropoxyphenyl)-5-methyl-1H-1,2,4-triazole-3-carboxamide (CAS 866136-29-0)
- 2-{1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperidin-4-ylidene}-N-[(phenylcarbamoyl)amino]acetamide (CAS 338761-64-1)
- 4-(2-(4-(3-Chloro-5-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)-4,5-dihydro-1H-imidazol-1-yl)benzoic acid (CAS 338412-07-0)
- 8-(3-Chloro-5-(trifluoromethyl)pyridin-2-yl)-3-oxo-N-phenyl-1,2,8-triazaspiro[4.5]Decane-1-carboxamide (CAS 400076-23-5)
- 2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl}-N-(2-phenoxyethyl)nicotinamide (CAS 339278-11-4)
- ((5-Chloro-7-iodoquinolin-8-yl)oxy)(phenyl)methyl acetate (CAS 88350-20-3)
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- 2-Chloro-N-((3-(5-ethylbenzo[d]oxazol-2-yl)phenyl)carbamothioyl)-4-fluorobenzamide (CAS 593238-52-9)
Recommended Standards
- S-(2-chlorobenzyl) (1-(3,4-dichlorobenzyl)-2-oxo-1,2-dihydropyridin-3-yl)carbamothioate (CAS 338783-79-2)
- 3-4-6-Tri-O-acetyl-2-deoxy-2-phthalimido-β-D-glucopyranosyl chloride (CAS 7772-87-4)
- 4-Bromo-2-[(2Z)-2-(4-chlorophenyl)-2-(methoxyimino)ethyl]-5-(cyclohexylamino)-2,3-dihydropyridazin-3-one (CAS 477860-47-2)
- Ethyl 3-((2-(1H-indol-3-yl)ethyl)amino)-2-(3-chloro-5-(trifluoromethyl)pyridin-2-yl)-3-oxopropanoate (CAS 478258-03-6)
- Herpetone (CAS 951677-22-8)
- (S)-1-((benzyloxy)carbonyl)indoline-2-carboxylic acid (CAS 104261-79-2)
- 3-Methyl-4-morpholinobut-2-enoic acid (CAS 1344856-00-3)
- 3-ethoxy-4-(pyridin-3-ylmethoxy)benzoic acid (CAS 926259-71-4)
- Glyphosate-Fmoc (CAS CATO-CCPD101310)
- 3-Chloro-N-((5-methylfuran-2-yl)methyl)aniline (CAS 1019612-80-6)
- (S)-N4-(4-Fluorophenyl)-7-((tetrahydrofuran-3-yl)oxy)quinazoline-4,6-diamine (Afatinib Impurity) (CAS 2413212-07-2)
- Tert-butyl 3-(2-amino-1-fluoroethyl)azetidine-1-carboxylate (CAS 1785335-70-7)
- 1-{5-amino-6-thia-2,4,10,12-tetraazatricyclo[7.3.0.0³,⁷]dodeca-1,3(7),4,8,11-pentaen-11-yl}ethan-1-ol (CAS 112273-66-2)
- Tau Peptide (304-318) trifluoroacetate salt (CAS 330456-49-0)
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