NNAL-β-O-glucuronide
Impurity reference standard
- CAS number
- 131119-04-5
- InChIKey
- KNPUXTWHFSLCDT-FIUVVILRSA-N
- Molecular formula
- C16H23N3O8
- Molecular weight
- 385.37
- Exact mass
- 385.1485 Da
About NNAL-β-O-glucuronide
NNAL-β-O-glucuronide is supplied as an analytical reference standard. It is registered under CAS number 131119-04-5.
The compound is characterised by its molecular formula C16H23N3O8 and a molecular weight of 385.37, with the two-dimensional structure shown above.
Computed from the structure, the compound has a monoisotopic mass of 385.1485 Da, a calculated LogP of -0.58, a topological polar surface area of 162.01 Ų. It presents 4 hydrogen-bond donors and 9 acceptors. The structure carries 6 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)
- -0.58
- Topological polar surface area
- 162.01 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 9
- Heavy atoms
- 27
- Rings
- 2
- Defined stereocentres
- 6
- Elemental composition
- C 49.87% · H 6.02% · N 10.90% · O 33.21%
Frequently asked questions
Does NNAL-β-O-glucuronide 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 NNAL-β-O-glucuronide uniquely identified?
The InChIKey KNPUXTWHFSLCDT-FIUVVILRSA-N identifies the structure unambiguously, so it can be matched against your own registry or a public database.
Is a structure file available for NNAL-β-O-glucuronide?
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 NNAL-β-O-glucuronide?
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.