Determine the necessary mass, volume, or concentration for preparing a solution.
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Moligand™, ≥99%(HPLC) Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Conservar a -20°C Ships Hielera + almohadillas de hielo Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Pubchem Sid | 504766230 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504766230 |
| Sonrisas canónicas | O=C(N(CC)C2=C1NC(C3=CN(CC4=CC=CC(C(F)(F)F)=C4)N=C3)=N2)N(CCC)C1=O |
| InChIKey | KOYXXLLNCXWUNF-UHFFFAOYSA-N |
| Isómeros SMILES | CCCN1C(=O)C2=C(N=C(N2)C3=CN(N=C3)CC4=CC(=CC=C4)C(F)(F)F)N(C1=O)CC |
| Peso molecular | 446.43 |
| Reaxy-Rn | 11182987 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11182987&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Clase | Imidazopyrimidines |
| Subclass | Purines and purine derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Xanthines |
| Alternative Parents | 6-oxopurines Trifluoromethylbenzenes Alkaloids and derivatives Pyrimidones Vinylogous amides Heteroaromatic compounds Imidazoles Pyrazoles Lactams Ureas Azacyclic compounds Organic oxides Alkyl fluorides Hydrocarbon derivatives Organofluorides Organonitrogen compounds Organooxygen compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Xanthine - 6-oxopurine - Trifluoromethylbenzene - Purinone - Alkaloid or derivatives - Pyrimidone - Monocyclic benzene moiety - Benzenoid - Pyrimidine - Azole - Imidazole - Heteroaromatic compound - Vinylogous amide - Pyrazole - Lactam - Urea - Azacycle - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety. |
| External Descriptors | Not available |
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Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Fecha | Articulo |
|---|---|---|---|
| Certificate of Analysis | Oct 30, 2025 | G286789 | |
| Certificate of Analysis | Oct 30, 2025 | G286789 | |
| Certificate of Analysis | Oct 30, 2025 | G286789 | |
| Certificate of Analysis | Oct 30, 2025 | G286789 |
| Solubilidad | Solvent:DMSO, Max Conc. mg/mL: 2.23, Max Conc. mM: 5 |
|---|---|
| Peso molecular | 446.400 g/mol |
| XLogP3 | 4.200 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 6 |
| Exact Mass | 446.168 Da |
| Monoisotopic Mass | 446.168 Da |
| Topological Polar Surface Area | 87.100 Ų |
| Heavy Atom Count | 32 |
| Formal Charge | 0 |
| Complexity | 708.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
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