N-Nitroso Brexpiprazole Impurity 110
Impurity reference standard · Brexpiprazole
- CAS number
- —
- InChIKey
- XPPIMRCWLLAGSN-UHFFFAOYSA-N
- Molecular formula
- C20H19N3OS2
- Molecular weight
- 381.51
- Exact mass
- 381.0970 Da
About N-Nitroso Brexpiprazole Impurity 110
N-Nitroso Brexpiprazole Impurity 110 is a specified impurity of Brexpiprazole. 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 C20H19N3OS2 and a molecular weight of 381.51, with the two-dimensional structure shown above. Because it shares the Brexpiprazole scaffold, it is typically used to track process-related and degradation impurities of Brexpiprazole during method development, forced degradation and stability studies.
Computed from the structure, the compound has a monoisotopic mass of 381.0970 Da, a calculated LogP of 5.09, a topological polar surface area of 35.91 Ų. It presents 0 hydrogen-bond donors and 5 acceptors. The structure carries 1 defined stereocentre, 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)
- 5.09
- Topological polar surface area
- 35.91 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 26
- Rings
- 5
- Defined stereocentres
- 1
- Elemental composition
- C 62.96% · H 5.02% · N 11.01% · O 4.19% · S 16.81%
Frequently asked questions
Does N-Nitroso Brexpiprazole Impurity 110 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 N-Nitroso Brexpiprazole Impurity 110 uniquely identified?
The InChIKey XPPIMRCWLLAGSN-UHFFFAOYSA-N identifies the structure unambiguously, so it can be matched against your own registry or a public database.
Is a structure file available for N-Nitroso Brexpiprazole Impurity 110?
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 N-Nitroso Brexpiprazole Impurity 110?
Standard packs run from milligram to gram quantities and ship from stock. Larger or custom synthesis requirements are quoted on request.
Other Brexpiprazole 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.