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tert-Butyl 2-oxotetrahydropyrimidine-1(2H)-carboxylate

  • CAS No. 131056-76-3

  • Cat. No. CS-0534358
  • Purity≥98%
  • MDL No.None

*For research and further manufacturing use only, not for direct human use.

tert-Butyl 2-oxotetrahydropyrimidine-1(2H)-carboxylate|CS-0534358

Structure of 131056-76-3

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General Information

  • CAS No. 131056-76-3
  • Cat. No. CS-0534358
  • Purity ≥98%
  • MDL No. None
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₉H₁₆N₂O₃
  • Molecular Weight 200.23
  • Synonym(s) tert-butyl 2-oxo-1,3-diazinane-1-carboxylate
  • SMILES O=C(N1C(NCCC1)=O)OC(C)(C)C

Description

tert-Butyl 2-oxotetrahydropyrimidine-1(2H)-carboxylate serves as a key scaffold in heterocyclic synthesis, featuring a bench-stable carbamate group and a reactive ketone moiety. This compound integrates readily into medicinal chemistry campaigns, enabling efficient access to pyrimidine-based pharmacophores through selective functionalization at the carbonyl site.

Application

tert-Butyl 2-oxotetrahydropyrimidine-1(2H)-carboxylate serves as a versatile building block in heterocyclic synthesis, enabling efficient access to pyrimidine-based scaffolds through reductive amination and subsequent functionalization. The ketone group facilitates selective transformations, while the tert-butyl ester provides stability and ease of removal under mild acidic conditions. Its compatibility with diverse reaction conditions makes it valuable for medicinal chemistry campaigns requiring rapid scaffold diversification.

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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Computational Chemistry Data

  • TPSA   58.64
  • LogP   1.3368
  • H_Acceptors   3
  • H_Donors   1
  • Rotatable_Bonds   0

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