3-((4-(Tert-butyl)benzyl)thio)-1-(3-(trifluoromethyl)phenyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile CAS 685109-31-3

Purity 97%+In StockPharmaceutical Standards
CAS No.685109-31-3
Molecular FormulaC28H27F3N2S
Molecular Weight480.59 g/mol
CategoryPharmaceutical Standards / API Standards
AvailabilityIn Stock

Chemical Structure

3-((4-(Tert-butyl)benzyl)thio)-1-(3-(trifluoromethyl)phenyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile CAS 685109-31-3 chemical structure

Description

Under current pharmacopoeial and regulatory frameworks, quality-control requirements for this class of reference material explicitly involve the control of targets including 3-((4-(Tert-butyl)benzyl)thio)-1-(3-(trifluoromethyl)phenyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.

3-((4-(Tert-butyl)benzyl)thio)-1-(3-(trifluoromethyl)phenyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (CAS 685109-31-3), molecular formula C28H27F3N2S and molecular weight 480.59 g/mol, is a CATO reference standard with documented purity and traceability.

Based on its molecular formula C28H27F3N2S, 3-((4-(Tert-butyl)benzyl)thio)-1-(3-(trifluoromethyl)phenyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile contains a nitrogen-containing heterocyclic scaffold, a nitrile group, sulfur-containing functionality, fluorine substitution; these features give the compound characteristic absorption bands in UV spectroscopy. The molecular weight of 480.59 g/mol is directly relevant to the identification of the molecular ion in mass spectrometry. 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 FormulaC28H27F3N2S
Molecular Weight480.59 g/mol
Purity97%+
StorageStore at room temperature, protect from light
Solubility (reference)Soluble in DMSO, DMF, methanol
StabilityMay oxidize slowly on prolonged air exposure; Light-sensitive; avoid direct strong light
Degree of Unsaturation (DBE)15.0
UV AbsorptionUV-absorbing
Structural FeaturesAromatic ring present
CAS Registry Year (est.)1985
Halogen ContentF-containing
Nitrogen Atoms2
Sulfur Atoms1

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