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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 | CC(C)CCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CN3CCN(CC3)C4=CC(=CC=C4)Cl |
|---|---|
| IUPAC Name | 8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione |
| InChIKey | WVQUKZBKKIFQEV-UHFFFAOYSA-N |
| INCHI | 1S/C23H31ClN6O2/c1-16(2)8-9-30-19(25-21-20(30)22(31)27(4)23(32)26(21)3)15-28-10-12-29(13-11-28)18-7-5-6-17(24)14-18/h5-7,14,16H,8-13,15H2,1-4H3 |
| Molecular Weight | 459 |
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 | Phenylpiperazines |
| Alternative Parents | N-arylpiperazines Xanthines 6-oxopurines Alkaloids and derivatives Dialkylarylamines Aniline and substituted anilines Chlorobenzenes Aralkylamines N-alkylpiperazines Pyrimidones Aryl chlorides N-substituted imidazoles Vinylogous amides Heteroaromatic compounds Lactams Ureas Trialkylamines Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organooxygen compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Phenylpiperazine - N-arylpiperazine - Xanthine - 6-oxopurine - Purinone - Imidazopyrimidine - Purine - Alkaloid or derivatives - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Chlorobenzene - Halobenzene - Aralkylamine - Pyrimidone - N-alkylpiperazine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - N-substituted imidazole - Pyrimidine - Benzenoid - Heteroaromatic compound - Azole - Vinylogous amide - Imidazole - Tertiary aliphatic amine - Tertiary amine - Urea - Lactam - Azacycle - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Amine - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group. |
| External Descriptors | Not available |
| Molecular Weight | 459.000 g/mol |
|---|---|
| XLogP3 | 3.300 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 6 |
| Exact Mass | 458.22 Da |
| Monoisotopic Mass | 458.22 Da |
| Topological Polar Surface Area | 64.900 Ų |
| Heavy Atom Count | 32 |
| Formal Charge | 0 |
| Complexity | 685.000 |
| 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 |
![8-[[4-(3-Chlorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione , CAS No.851941-89-4](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)