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 | CC1=CC=C(C=C1)N2C(=O)C3C(N(OC3C2=O)C4=CC=CC=C4)C5=C(C=CC(=C5)Br)O |
|---|---|
| IUPAC Name | 3-(5-bromo-2-hydroxyphenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione |
| InChIKey | MCTZZBJYGKWRPP-UHFFFAOYSA-N |
| INCHI | 1S/C24H19BrN2O4/c1-14-7-10-16(11-8-14)26-23(29)20-21(18-13-15(25)9-12-19(18)28)27(31-22(20)24(26)30)17-5-3-2-4-6-17/h2-13,20-22,28H,1H3 |
| Molecular Weight | 479.3 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Pyrrolidines |
| Subclass | Phenylpyrrolidines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpyrrolidines |
| Alternative Parents | Phenylisoxazolidines 1-hydroxylamino, 2-unsubstituted benzenoids 1-hydroxylamino, 4-unsubstituted benzenoids N-phenylhydroxylamines P-bromophenols 1-hydroxy-2-unsubstituted benzenoids Toluenes Bromobenzenes N-substituted carboxylic acid imides Pyrrolidine-2-ones Aryl bromides Pyrroles Dicarboximides Lactams N-organohydroxylamines Azacyclic compounds Oxacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Organobromides Organopnictogen compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Phenylisoxazolidine - 1-phenylpyrrolidine - 4-halophenol - N-phenylhydroxylamine - 1-hydroxylamino, 4-unsubstituted benzenoid - 1-hydroxylamino, 2-unsubstituted benzenoid - 4-bromophenol - Bromobenzene - Halobenzene - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Toluene - Aryl bromide - Carboxylic acid imide, n-substituted - Aryl halide - Monocyclic benzene moiety - Pyrrolidone - 2-pyrrolidone - Benzenoid - Pyrrole - Carboxylic acid imide - Dicarboximide - Isoxazolidine - Lactam - Azacycle - Oxacycle - Carboxylic acid derivative - N-organohydroxylamine - Organooxygen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organohalogen compound - Organic oxygen compound - Organopnictogen compound - Organobromide - Organonitrogen compound - Carbonyl group - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. |
| External Descriptors | Not available |
| Molecular Weight | 479.300 g/mol |
|---|---|
| XLogP3 | 4.700 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 3 |
| Exact Mass | 478.053 Da |
| Monoisotopic Mass | 478.053 Da |
| Topological Polar Surface Area | 70.100 Ų |
| Heavy Atom Count | 31 |
| Formal Charge | 0 |
| Complexity | 691.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 3 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
![3-(5-bromo-2-hydroxyphenyl)-2-phenyl-5-(p-tolyl)dihydro-2H-pyrrolo[3,4-d]isoxazole-4,6(5H,6aH)-dione , CAS No.470469-21-7](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)