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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.
| Canonical Smiles | CCN1CCN(CC1)CC2=NC3=C(N2CC(=O)C4=CC=CC=C4)C(=O)N(C(=O)N3C)C |
|---|---|
| IUPAC Name | 8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethyl-7-phenacylpurine-2,6-dione |
| InChIKey | NJNHDFSBLYSKAL-UHFFFAOYSA-N |
| INCHI | 1S/C22H28N6O3/c1-4-26-10-12-27(13-11-26)15-18-23-20-19(21(30)25(3)22(31)24(20)2)28(18)14-17(29)16-8-6-5-7-9-16/h5-9H,4,10-15H2,1-3H3 |
| Molecular Weight | 424.5 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones - Aryl ketones - Phenylketones |
| Direct Parent | Alkyl-phenylketones |
| Alternative Parents | Xanthines 6-oxopurines Alkaloids and derivatives Aryl alkyl ketones Benzoyl derivatives Pyrimidones Aralkylamines N-alkylpiperazines N-substituted imidazoles Vinylogous amides Heteroaromatic compounds Ureas Trialkylamines Lactams Azacyclic compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Alkyl-phenylketone - Xanthine - 6-oxopurine - Purinone - Purine - Imidazopyrimidine - Alkaloid or derivatives - Benzoyl - Aryl alkyl ketone - N-alkylpiperazine - Pyrimidone - Aralkylamine - Benzenoid - Piperazine - N-substituted imidazole - Pyrimidine - Monocyclic benzene moiety - 1,4-diazinane - Vinylogous amide - Azole - Imidazole - Heteroaromatic compound - Urea - Tertiary aliphatic amine - Lactam - Tertiary amine - Organoheterocyclic compound - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Amine - Organic oxide - Organonitrogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. |
| External Descriptors | Not available |
| Molecular Weight | 424.500 g/mol |
|---|---|
| XLogP3 | 1.100 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 6 |
| Exact Mass | 424.222 Da |
| Monoisotopic Mass | 424.222 Da |
| Topological Polar Surface Area | 82.000 Ų |
| Heavy Atom Count | 31 |
| Formal Charge | 0 |
| Complexity | 689.000 |
| 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 |
