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CS-W001157 4
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Trelagliptin impurity 2

  • CAS No. 1261686-95-6

  • Cat. No. CS-0165137
  • Molecule weight214.04
  • Purity≥97%
  • MDL No.MFCD18394042

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

Trelagliptin impurity 2|CS-0165137

Structure of 1261686-95-6

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General Information

  • CAS No. 1261686-95-6
  • Cat. No. CS-0165137
  • Purity ≥97%
  • MDL No. MFCD18394042
  • Storage 4°C
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₈H₅BrFN
  • Molecular Weight 214.04
  • Synonym(s) None
  • SMILES N#CC1=C(F)C=CC=C1CBr

Description

2-(Bromomethyl)-6-fluorobenzonitrile serves as a key impurity in trelagliptin synthesis, featuring a bromomethyl group flanked by fluorine and nitrile functionalities. This configuration enables targeted incorporation into complex molecular scaffolds during pharmaceutical process development.

Application

2-(Bromomethyl)-6-fluorobenzonitrile serves as a key synthetic intermediate in the production of Trelagliptin, a dipeptidyl peptidase-4 (DPP-4) inhibitor. The molecule features a bromomethyl group adjacent to a fluorinated benzene ring and a nitrile functionality, enabling efficient late-stage functionalization via nucleophilic substitution or cross-coupling reactions. Its bench-stable nature and compatibility with standard reaction conditions facilitate reliable incorporation into complex heterocyclic scaffolds during API synthesis.

Safety Information

Download SDS
GHS Pictogram :
GHS No : GHS05
Signal Word : Danger
UN#: 1759
Class : 8
Packing Group : Ⅲ
Hazard Statements : H302-H314
Precautionary Statements : P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P363-P405-P501

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Computational Chemistry Data

  • TPSA   23.79
  • LogP   2.59228
  • H_Acceptors   1
  • H_Donors   0
  • Rotatable_Bonds   1

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