2-((3-Methylbenzyl)thio)-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile CAS 626227-40-5
| CAS No. | 626227-40-5 |
| Molecular Formula | C20H19F3N2S |
| Molecular Weight | 376.44 g/mol |
| Category | Pharmaceutical Standards / API Standards |
| Availability | In Stock |
Chemical Structure
Description
The occurrence of 2-((3-Methylbenzyl)thio)-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile is closely related to a nitrogen-containing heterocyclic scaffold, a nitrile group, sulfur-containing functionality, fluorine substitution in its molecular formula, which determines its behaviour during synthesis, purification, or degradation.
2-((3-Methylbenzyl)thio)-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile (CAS 626227-40-5), molecular formula C20H19F3N2S and molecular weight 376.44 g/mol, is a CATO reference standard with documented purity and traceability.
Owing to a nitrogen-containing heterocyclic scaffold, a nitrile group, sulfur-containing functionality, fluorine substitution, 2-((3-Methylbenzyl)thio)-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile is typically pale yellow to yellow crystalline powder. Its solid-state physicochemical attributes — including a molecular weight of 376.44 g/mol — guide the selection of appropriate sample preparation and analytical techniques. 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 | C20H19F3N2S |
| Molecular Weight | 376.44 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) | 11.0 |
| UV Absorption | UV-absorbing |
| Structural Features | Aromatic ring present |
| CAS Registry Year (est.) | 1985 |
| Halogen Content | F-containing |
| Nitrogen Atoms | 2 |
| Sulfur Atoms | 1 |
Related Methylbenzyl Standards
- 2-((3-Methylbenzyl)thio)-3-phenyl-6-(trifluoromethyl)pyrimidin-4(3H)-one (CAS 685109-29-9)
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- 1-(4-Methylbenzyl)-1H-indole-2,3-dione 3-[N-(4-chlorophenyl)hydrazone] (CAS 303984-94-3)
- 1-[4-(4-Methylbenzyl)-3-oxo-3,4-dihydroquinoxalin-2-yl]piperidine-4-carboxylic acid (CAS 1243023-10-0)
- N-[1-(4-Methylbenzyl)-1,3-dihydro-2H-1,3-benzimidazol-2-yliden]benzenesulfonamide (CAS 860787-87-7)
- Methyl 2-((2-((4-methylbenzyl)thio)-5,6,7,8-tetrahydroquinazolin-4-yl)thio)acetate (CAS 343374-11-8)
- 1-[4-(4-Methylbenzyl)-3-oxo-3,4-dihydropyrido-[2,3-b]pyrazin-2-yl]piperidine-4-carboxylic acid (CAS 1242895-20-0)
- N-(4-methylbenzyl)-4-(4-oxo-2-thioxo-1,4-dihydrothieno[3,2-d]pyrimidin-3(2H)-yl)butanamide (CAS 688340-10-5)
Recommended Standards
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- 1-(4-(3-(4-(Benzyloxy)phenoxy)propoxy)phenyl)ethan-1-one (CAS 937602-11-4)
- Benzenepentanoic acid, α-[2-(phenylmethoxy)phenoxy]- (CAS 2007915-55-9)
- 1-tert-Butyl 2-ethyl 5-bromo-1H-pyrrole-1,2-dicarboxylate (CAS 117657-42-8)
- 2-Chloro-7-ethylbenzo[d]oxazole (CAS 1806536-85-5)
- 4-Aminohippuric Acid (CAS 61-78-9)
- Indolizine-1-carboxylic acid (CAS 90347-97-0)
- 2-(4-(4-Methoxyphenyl)piperazin-1-yl)acetamide (CAS 483351-30-0)
- 1-(3,3-Dimethylbutyl)cyclopropane-1-carboxylic acid (CAS 1497918-11-2)
- 4-(Aminomethyl)-N,N-dimethylpyridin-2-amine (CAS 354824-18-3)
- 23081-86-9 1-Butyltetrahydro-4(1H)-pyridinone MFCD00023404 (CAS 23081-86-9)
- 8-Chloro-3-methyl-1,2,4-triazolo[4,3-α]pyrazine (CAS 68774-78-7)
- Semaglutide Impurity 13 (CAS CATO-C4X-222613)
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