for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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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 | CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCN(CC3)CCO)CC4=CC=CC=C4Cl |
|---|---|
| IUPAC Name | 7-[(2-chlorophenyl)methyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione |
| InChIKey | UIIIXYTVEJGURP-UHFFFAOYSA-N |
| INCHI | 1S/C20H25ClN6O3/c1-23-17-16(18(29)24(2)20(23)30)27(13-14-5-3-4-6-15(14)21)19(22-17)26-9-7-25(8-10-26)11-12-28/h3-6,28H,7-13H2,1-2H3 |
| Molecular Weight | 432.9 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Diazinanes |
| Subclass | Piperazines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | N-arylpiperazines |
| Alternative Parents | Xanthines 6-oxopurines Alkaloids and derivatives Dialkylarylamines Pyrimidones N-alkylpiperazines Chlorobenzenes Aminoimidazoles N-substituted imidazoles Aryl chlorides Vinylogous amides Heteroaromatic compounds Ureas Trialkylamines 1,2-aminoalcohols Lactams Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organopnictogen compounds Primary alcohols |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | N-arylpiperazine - Xanthine - 6-oxopurine - Purinone - Imidazopyrimidine - Purine - Alkaloid or derivatives - Dialkylarylamine - Chlorobenzene - Halobenzene - Pyrimidone - N-alkylpiperazine - Aminoimidazole - Aryl chloride - Aryl halide - Monocyclic benzene moiety - N-substituted imidazole - Pyrimidine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Azole - Imidazole - Urea - Tertiary aliphatic amine - Tertiary amine - 1,2-aminoalcohol - Lactam - Azacycle - Alkanolamine - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic oxide - Amine - Alcohol - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Primary alcohol - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group. |
| External Descriptors | Not available |
| Molecular Weight | 432.900 g/mol |
|---|---|
| XLogP3 | 1.400 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 5 |
| Exact Mass | 432.168 Da |
| Monoisotopic Mass | 432.168 Da |
| Topological Polar Surface Area | 85.200 Ų |
| Heavy Atom Count | 30 |
| Formal Charge | 0 |
| Complexity | 646.000 |
| 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 |
