for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Normal 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.
| Canonical Smiles | CN1CCN(CC1)C2=NC3=C(N2CC4=CC(=CC=C4)Br)C(=O)N(C(=O)N3C)C |
|---|---|
| IUPAC Name | 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione |
| InChIKey | DFWNBCUGSZNZPU-UHFFFAOYSA-N |
| INCHI | 1S/C19H23BrN6O2/c1-22-7-9-25(10-8-22)18-21-16-15(17(27)24(3)19(28)23(16)2)26(18)12-13-5-4-6-14(20)11-13/h4-6,11H,7-10,12H2,1-3H3 |
| Molecular Weight | 447.3 |
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 |
| Class | Diazinanes |
| Subclass | Piperazines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | N-arylpiperazines |
| Alternative Parents | Xanthines 6-oxopurines Alkaloids and derivatives Dialkylarylamines Bromobenzenes N-methylpiperazines Pyrimidones N-substituted imidazoles Aryl bromides Aminoimidazoles Heteroaromatic compounds Vinylogous amides Ureas Lactams Trialkylamines Azacyclic compounds Organobromides Organic oxides Hydrocarbon derivatives Organooxygen compounds Organopnictogen compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | N-arylpiperazine - Xanthine - 6-oxopurine - Purinone - Purine - Imidazopyrimidine - Alkaloid or derivatives - Dialkylarylamine - Pyrimidone - N-alkylpiperazine - N-methylpiperazine - Halobenzene - Bromobenzene - Aminoimidazole - Benzenoid - Aryl halide - Aryl bromide - N-substituted imidazole - Pyrimidine - Monocyclic benzene moiety - Azole - Heteroaromatic compound - Imidazole - Vinylogous amide - Urea - Lactam - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organobromide - Organohalogen compound - Organic oxygen compound - Amine - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - 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 | 447.300 g/mol |
|---|---|
| XLogP3 | 2.100 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 3 |
| Exact Mass | 446.107 Da |
| Monoisotopic Mass | 446.107 Da |
| Topological Polar Surface Area | 64.900 Ų |
| Heavy Atom Count | 28 |
| Formal Charge | 0 |
| Complexity | 613.000 |
| 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 |
