Raltitrexed
Impurity reference standard
- CAS number
- 112887-68-0
- InChIKey
- IVTVGDXNLFLDRM-HNNXBMFYSA-N
- Molecular formula
- C21H22N4O6S
- Molecular weight
- 458.49
- Exact mass
- 458.1260 Da
- Purity
- 95%+
- Appearance
- Off-White Solid
- Storage
- 2℃ ~ 8℃
About Raltitrexed
Raltitrexed is supplied as an analytical reference standard. It is registered under CAS number 112887-68-0.
The compound is characterised by its molecular formula C21H22N4O6S and a molecular weight of 458.49, with the two-dimensional structure shown above.
Computed from the structure, the compound has a monoisotopic mass of 458.1260 Da, a calculated LogP of 1.98, a topological polar surface area of 152.69 Ų. It presents 4 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 reporting purity of 95%+ 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. Recommended storage: 2℃ ~ 8℃.
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)
- 1.98
- Topological polar surface area
- 152.69 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 9
- Heavy atoms
- 32
- Rings
- 3
- Defined stereocentres
- 1
- Elemental composition
- C 55.01% · H 4.84% · N 12.22% · O 20.94% · S 6.99%
Frequently asked questions
What purity does Raltitrexed ship at?
Raltitrexed is supplied at 95%+, as stated on the certificate of analysis issued with each pack.
Does Raltitrexed 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 Raltitrexed uniquely identified?
The InChIKey IVTVGDXNLFLDRM-HNNXBMFYSA-N identifies the structure unambiguously, so it can be matched against your own registry or a public database.
Is a structure file available for Raltitrexed?
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 Raltitrexed?
Standard packs run from milligram to gram quantities and ship from stock. Larger or custom synthesis requirements are quoted on request.
How should Raltitrexed be stored?
Recommended storage: 2℃ ~ 8℃.
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.