Sitagliptin impurity 113
Impurity reference standard · Sitagliptin
- CAS number
- —
- InChIKey
- TXMBKEUKQPYVIF-IAPIXIRKSA-N
- Molecular formula
- C20H18F6N6O6
- Molecular weight
- 552.38
- Exact mass
- 552.1192 Da
About Sitagliptin impurity 113
Sitagliptin impurity 113 is a specified impurity of Sitagliptin. It has no single publicly registered CAS number, so it is defined by the structure and molecular formula below.
The compound is characterised by its molecular formula C20H18F6N6O6 and a molecular weight of 552.38, with the two-dimensional structure shown above. Because it shares the Sitagliptin scaffold, it is typically used to track process-related and degradation impurities of Sitagliptin during method development, forced degradation and stability studies.
Computed from the structure, the compound has a monoisotopic mass of 552.1192 Da, a calculated LogP of 1.97, a topological polar surface area of 158.29 Ų. It presents 2 hydrogen-bond donors and 7 acceptors. The structure carries 2 defined stereocentres, which is relevant wherever a stereochemically defined standard is required. These values are commonly used to anticipate chromatographic retention and to plan ionisation conditions during method development.
Each pack ships with a certificate of analysis together with the supporting analytical data — HNMR, MS and HPLC or GC traces — so the material can be released straight into your own QC workflow.
Available from stock in milligram to gram quantities; larger or custom synthesis requirements are quoted on request.
Calculated properties
Derived from the two-dimensional structure above using RDKit. Computed values describe the parent structure and are provided as a reference for method development — they are not measured data.
- LogP (Crippen)
- 1.97
- Topological polar surface area
- 158.29 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 10
- Heavy atoms
- 38
- Rings
- 3
- Defined stereocentres
- 2
- Elemental composition
- C 43.49% · F 20.64% · H 3.28% · N 15.21% · O 17.38%
Frequently asked questions
Does Sitagliptin impurity 113 come with a certificate of analysis?
Yes. Every pack ships with a certificate of analysis plus the supporting analytical data — HNMR, MS and HPLC or GC traces.
How is Sitagliptin impurity 113 uniquely identified?
The InChIKey TXMBKEUKQPYVIF-IAPIXIRKSA-N identifies the structure unambiguously, so it can be matched against your own registry or a public database.
Is a structure file available for Sitagliptin impurity 113?
Yes. The two-dimensional structure is drawn on this page from the SMILES record, and the SMILES or a molfile can be supplied on request.
What pack sizes are available for Sitagliptin impurity 113?
Standard packs run from milligram to gram quantities and ship from stock. Larger or custom synthesis requirements are quoted on request.
Other Sitagliptin impurities
The same parent compound, neighbouring impurity numbers.
Need this standard, or a related one?
Send the compound name, CAS number or a structure file — we confirm availability, pack size and lead time, usually within one business day.