Semustine
Impurity reference standard
- CAS number
- 13909-09-6
- InChIKey
- FVLVBPDQNARYJU-UHFFFAOYSA-N
- Molecular formula
- C10H18ClN3O2
- Molecular weight
- 247.72
- Exact mass
- 247.1088 Da
About Semustine
Semustine is supplied as an analytical reference standard. It is registered under CAS number 13909-09-6.
The compound is characterised by its molecular formula C10H18ClN3O2 and a molecular weight of 247.72, with the two-dimensional structure shown above.
Computed from the structure, the compound has a monoisotopic mass of 247.1088 Da, a calculated LogP of 2.50, a topological polar surface area of 61.77 Ų. It presents 1 hydrogen-bond donor and 3 acceptors. 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)
- 2.50
- Topological polar surface area
- 61.77 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Rings
- 1
- Elemental composition
- C 48.49% · Cl 14.31% · H 7.32% · N 16.96% · O 12.92%
Frequently asked questions
Does Semustine 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 Semustine uniquely identified?
The InChIKey FVLVBPDQNARYJU-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 Semustine?
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 Semustine?
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.