tert-Butyl 2-(methylthio)-4-(((trifluoromethyl)sulfonyl)oxy)-5,8-dihydropyrido[3,4-d]pyrimidine-7(6H)-carboxylate

Name: tert-Butyl 2-(methylthio)-4-(((trifluoromethyl)sulfonyl)oxy)-5,8-dihydropyrido[3,4-d]pyrimidine-7(6H)-carboxylate
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CAS No. 338739-82-5
Cat. No. CS-0095689
Purity≥97%
MDL No.None

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FedEx Limited Quantities Ground	$0.00
Hazmat Ground shipping	$50.00+
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tert-Butyl 2-(methylthio)-4-(((trifluoromethyl)sulfonyl)oxy)-5,8-dihydropyrido[3,4-d]pyrimidine-7(6H)-carboxylate|CS-0095689

Structure of 338739-82-5

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Description

tert-Butyl 2-(methylthio)-4-(((trifluoromethyl)sulfonyl)oxy)-5,8-dihydropyrido[3,4-d]pyrimidine-7(6H)-carboxylate features a trifluoromethylsulfonyloxy leaving group enabling efficient late-stage functionalization. The methylthio substituent enhances electron density at the pyridopyrimidine core, while the tert-butyl ester provides stability and ease of deprotection under mild conditions. This scaffold serves as a key intermediate in the synthesis of bioactive heterocycles.

Application

tert-Butyl 2-(methylthio)-4-(((trifluoromethyl)sulfonyl)oxy)-5,8-dihydropyrido[3,4-d]pyrimidine-7(6H)-carboxylate serves as a versatile building block for the synthesis of pyrido[3,4-d]pyrimidine scaffolds. The trifluoromethylsulfonyloxy group enables efficient SNAr reactions, while the methylthio and tert-butyl ester functionalities offer orthogonal handles for selective transformations. Bench-stable and compatible with standard purification methods, it facilitates rapid access to functionalized heterocycles relevant to medicinal chemistry and agrochemical development.

General Information

CAS No. 338739-82-5
Cat. No. CS-0095689
Purity ≥97%
MDL No. None
Storage 4°C
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₁₄H₁₈F₃N₃O₅S₂
Molecular Weight 429.44
Synonym(s) None
SMILES O=C(N1CCC2=C(OS(=O)(C(F)(F)F)=O)N=C(SC)N=C2C1)OC(C)(C)C

Computational Chemistry Data

TPSA 98.69
LogP 2.7201
H_Acceptors 8
H_Donors 0
Rotatable_Bonds 3

Safety Information

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GHS Pictogram :	GHS No : GHS07
Signal Word : Warning	UN#: N/A
Class : N/A	Packing Group : N/A
Hazard Statements : H302-H315-H319-H335
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501

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Other Classifications

Building Blocks Functional Group Fluoride

Building Blocks Functional Group Sulfonate

Building Blocks Skeleton Aromatic heterocycle compounds Pyrimidine compounds

Key Words

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tert-Butyl 2-(methylthio)-4-(((trifluoromethyl)sulfonyl)oxy)-5,8-dihydropyrido[3,4-d]pyrimidine-7(6H)-carboxylate

CAS No. 338739-82-5

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