N-Nitroso Penicillenic Acid
Impurity reference standard
- CAS number
- —
- InChIKey
- JXIBVACETOIDBJ-LUAWRHEFSA-N
- Molecular formula
- C16H17N3O5S
- Molecular weight
- 363.39
- Exact mass
- 363.0889 Da
About N-Nitroso Penicillenic Acid
N-Nitroso Penicillenic Acid is supplied as an analytical reference standard. 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 C16H17N3O5S and a molecular weight of 363.39, with the two-dimensional structure shown above.
Computed from the structure, the compound has a monoisotopic mass of 363.0889 Da, a calculated LogP of 2.17, a topological polar surface area of 108.63 Ų. It presents 2 hydrogen-bond donors and 7 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)
- 2.17
- Topological polar surface area
- 108.63 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 7
- Heavy atoms
- 25
- Rings
- 2
- Defined stereocentres
- 1
- Elemental composition
- C 52.88% · H 4.72% · N 11.56% · O 22.01% · S 8.82%
Frequently asked questions
Does N-Nitroso Penicillenic Acid 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 Penicillenic Acid uniquely identified?
The InChIKey JXIBVACETOIDBJ-LUAWRHEFSA-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 Penicillenic Acid?
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 Penicillenic Acid?
Standard packs run from milligram to gram quantities and ship from stock. Larger or custom synthesis requirements are quoted on request.
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.