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Includes: HPLC, MASS/LC-MS, 1H NMR, FT-IR, Potency, Structure Elucidation Report (SER), and additional analytical data depending on the product.

764667-65-4Sitagliptin Keto Amide Impurity

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Catalogue No.:	VL201015
CAS No.:	764667-65-4
Mol. Formula:	C16H12F6N4O2
Mol. Weight:	406.28 g/mol

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Additional information on CAS 764667-65-4

Parent drug

Sitagliptin

IUPAC Name

1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butane-1,3-dione

Pharmacopoeial Synonyms

Sitagliptin Ketone

Other Synonyms

rac-Sitagliptin 3-ketone; 4-Oxo-4-[3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-1-(2,4,5-trifluorophenyl)butan-2-one; 1-[5,6-Dihydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazin-7(8H)-yl] -4-(2,4,5-trifluorophenyl)-1,3-butanedione

Smiles

O=C(CC(=O)N1CCn2c(C1)nnc2C(F)(F)F)Cc3cc(F)c(F)cc3F

InChI

InChI=1S/C16H12F6N4O2/c17-10-6-12(19)11(18)4-8(10)3-9(27)5-14(28)25-1-2-26-13(7-25)23-24-15(26)16(20,21)22/h4,6H,1-3,5,7H2

Shipping Condition

Ambient Temperature

Characterization Data (Included)

HPLC, MASS/LC-MS, 1H NMR, FT-IR, Potency, and Structure Elucidation Report (SER).

Additional Characterization Data

QNMR, D2O Exchange, 13C NMR, 13C APT, COSY NMR, NOESY NMR, 15N NMR, HSQC NMR, HMQC NMR, and HMBC NMR. These are available upon request and may be free or subject to additional charges.

Description

Sitagliptin Keto Amide Impurity, also designated rac-Sitagliptin 3-ketone or Sitagliptin Ketone (CAS 764667-65-4), is a non-volatile process-related structural analog of the DPP-4 inhibitor sitagliptin formed by oxidation at the 3-position to the corresponding ketone. With molecular formula C16H12F6N4O2 and molecular weight 406.28 g/mol, it retains the fluorinated triazolopiperazine core while lacking the parent amide side-chain oxidation state. Its occurrence is typically associated with synthetic degradation or over-oxidation during manufacturing. Characterization and quantification generally rely on LC-MS/MS, high-resolution LC-MS, and chromatographic separation with UV or PDA detection; GC-MS may be used after derivatization when needed.

References

By Sohita Dhillon Container: Drugs Year: 2010 Volume: 70 Issue: 4 DOI: 10.2165/11203790-000000000-00000 URL: https://link.springer.com/article/10.2165/11203790-000000000-00000