Theobromine D6
Theobromine D6 (CAS 117490-40-1) supplier Zemixal. Lab and bulk packs, batch COA, fast global delivery. Ships from India to 120+ countries.
About Theobromine D6
Zemixal lists Theobromine D6 for laboratories that identify, quantify or control Theobromine and its related substances. Identity at a glance (Reference Standard): CAS 117490-40-1, formula C7H8N4O2 and molar mass 186.2 g/mol. It is handled as a solid.
Use cases we see most often
- LC-MS/MS internal standard
- Bioanalytical quantitation
- Pharmacokinetic studies
Safe handling
Hazard communication follows GHS (Warning: H302). Our SDS lists exposure controls and first-aid measures.
Standard pack sizes are 10 mg, 25 mg, 50 mg and 100 mg, and custom quantities are quoted on request. Every shipment includes a certificate of analysis with characterisation data. Send an enquiry through the quote panel and you get a formal offer with Incoterms and delivery time.
See every impurity, metabolite and related compound we list for this API.
Theobromine standardsTypical uses
- LC-MS/MS internal standard
- Bioanalytical quantitation
- Pharmacokinetic studies
Applications
Grade guides
Specifications and identifiers
| Product name | Theobromine D6 |
|---|---|
| Catalogue number | ZX-042577 |
| CAS number | 117490-40-1 |
| IUPAC name | 3,7-bis(trideuteriomethyl)purine-2,6-dione |
| Molecular formula | C7H8N4O2 |
| Molar mass | 186.2 g/mol |
| Exact mass | 186.1024 |
| Grade | Reference Standard |
| Physical form | Solid |
| XLogP3 | -0.8 |
| H-bond donors / acceptors | 1 / 3 |
| Topological polar surface area | 67.2 Ų |
| HS code | 38229090 |
| InChIKey | YAPQBXQYLJRXSA-WFGJKAKNSA-N |
| SMILES | [2H]C([2H])([2H])N1C=NC2=C1C(=O)NC(=O)N2C([2H])([2H])[2H] |
| PubChem CID | 53442231 |
| Synonyms | 3,7-Dihydro-3,7-di(methyl-d3)-1H-purine-2,6-dione, 3,7-Dimethylxanthine-[2H6] (Theobromine), 3,7-Bis[(~2~H_3_)methyl]-3,7-dihydro-1H-purine-2,6-dione |
Lot values are stated on the batch certificate of analysis. Ask for a typical COA with your quotation.
Safety and GHS hazards
Signal word Warning
- H302Harmful if swallowed
Precautionary statements P264, P270, P301 + P317, P330, P501
Classification summarised from public GHS notifications. It can vary with grade and concentration, so always follow the SDS supplied with your lot.
Pack sizes
| 10 mg | Quoted on request | |
| 25 mg | Quoted on request | |
| 50 mg | Quoted on request | |
| 100 mg | Quoted on request |
Need a different size? Bulk drums and custom packing are quoted on request through the quote form on this page.
Questions about Theobromine D6
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