(6-Methyl-3-(methylthio)-5-oxo-1,2,4-triazin-4(5H)-yl)methyl 3-chlorobenzoate CAS 877642-80-3
| CAS No. | 877642-80-3 |
| Molecular Formula | C13H12ClN3O3S |
| Molecular Weight | 325.77 g/mol |
| Category | Pharmaceutical Standards / API Standards |
| Availability | In Stock |
Chemical Structure
Description
The occurrence of (6-Methyl-3-(methylthio)-5-oxo-1,2,4-triazin-4(5H)-yl)methyl 3-chlorobenzoate is closely related to a nitrogen-containing heterocyclic scaffold, an amide group, a sulfone group, a hydroxyl group, an ether linkage, chlorine substitution in its molecular formula, which determines its behaviour during synthesis, purification, or degradation.
(6-Methyl-3-(methylthio)-5-oxo-1,2,4-triazin-4(5H)-yl)methyl 3-chlorobenzoate (CAS 877642-80-3), molecular formula C13H12ClN3O3S and molecular weight 325.77 g/mol, is a CATO reference standard with documented purity and traceability.
Structurally, (6-Methyl-3-(methylthio)-5-oxo-1,2,4-triazin-4(5H)-yl)methyl 3-chlorobenzoate (C13H12ClN3O3S) contains a nitrogen-containing heterocyclic scaffold, an amide group, a sulfone group, a hydroxyl group, an ether linkage, chlorine substitution. The molecule exhibits a degree of unsaturation (DBE) of 9.0, corresponding to approximately 9 ring(s) or double-bond equivalent(s). With a molecular weight of 325.77 g/mol, it falls into the moderately-high-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.
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 | C13H12ClN3O3S |
| Molecular Weight | 325.77 g/mol |
| Purity | 97%+ |
| Storage | Store at 2-8°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) | 9.0 |
| UV Absorption | UV-absorbing |
| Structural Features | Aromatic ring present |
| CAS Registry Year (est.) | 1987 |
| Halogen Content | Cl-containing |
| Nitrogen Atoms | 3 |
| Sulfur Atoms | 1 |
Related Methyl Standards
- N-(5-(Methylthio)-1,3,4-thiadiazol-2-yl)-1-(thiophen-2-yl)cyclopentane-1-carboxamide (CAS 1219912-21-6)
- Ethyl 4-(methylthio)-2-thioxo-3-(p-tolyl)-2,3-dihydrothiazole-5-carboxylate (CAS 478261-54-0)
- N-(2-(Methylthio)phenyl)-2-(p-tolyl)-2H-tetrazole-5-carboxamide (CAS 1396877-47-6)
- 2-(5-(4-(Methylthio)phenyl)-2-phenyloxazol-4-yl)acetic acid (CAS 106131-58-2)
- 2-(Methylthio)-N-((5-phenylisoxazol-3-yl)methyl)nicotinamide (CAS 1207046-58-9)
- N-(5-(3-(Methylthio)phenyl)-1,3,4-oxadiazol-2-yl)-2-phenylacetamide (CAS 886915-14-6)
- 4-Methyl-2-(methylthio)-7-(4-(trifluoromethyl)phenyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine (CAS 338402-31-6)
- 2-(Methylthio)-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CAS 174842-48-9)
Recommended Standards
- (3-Chloro-6-nitrobenzo[b]thiophen-2-yl)(piperazin-1-yl)methanone (CAS 587852-86-6)
- (E)-4-(4-Chlorobenzenesulfonamido)-N'-hydroxybenzene-1-carboximidamide (CAS 303149-90-8)
- (2E)-3-{4-[(2-chloro-1,3-thiazol-5-yl)methoxy]-3-methoxyphenyl}prop-2-enoic acid (CAS 866050-79-5)
- (E)-N'-((4-(2-chloroacetyl)-1H-pyrrol-2-yl)methylene)benzenesulfonohydrazide (CAS 866142-80-5)
- 2-Methyl-3-[2-(trifluoromethyl)phenyl]prop-2-enal (CAS 1562148-00-8)
- 2-(4-Chlorobenzyl)-4-(prop-2-yn-1-ylthio)quinazoline (CAS 303149-29-3)
- 1-(anilinocarbonyl)proline (CAS 73096-22-7)
- 2-(Ethyl(propyl)amino)isonicotinic acid (CAS 1094941-24-8)
- 4-Amino-3-fluorobenzene borate hydrochloride (CAS 1256355-32-4)
- 1-(4-Fluorophenyl)-4-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid (CAS 1206801-35-5)
- Sulfadimethoxine Sodium Salt (CAS 1037-50-9)
- 4-[4-(Aminomethyl)pyridin-2-yl]-1lambda(6),4-thiomorpholine-1,1-dione (CAS 1153843-40-3)
- 3-Methyl-5-(pyridin-3-yl)aniline (CAS 1520003-76-2)
- Smac-N7 Peptide (CAS 401913-57-3)
Why CATO?
- ISO 17034 accredited reference material producer (CNAS + ANAB dual accreditation)
- 130,000+ catalog items in stock, COA supplied with every batch
- Worldwide shipping with full export documentation (HS code guidance available)
- Technical support: +86 18665070610 / Nicole.chen@cato-chem.com