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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 | C1=CC=C(C=C1)CN2C(=O)C3C(N(OC3C2=O)C4=CC=CC=C4)C5=CC=C(C=C5)F |
|---|---|
| IUPAC Name | 5-benzyl-3-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione |
| InChIKey | JEECXSKHSNMNKW-UHFFFAOYSA-N |
| INCHI | 1S/C24H19FN2O3/c25-18-13-11-17(12-14-18)21-20-22(30-27(21)19-9-5-2-6-10-19)24(29)26(23(20)28)15-16-7-3-1-4-8-16/h1-14,20-22H,15H2 |
| Molecular Weight | 402.4 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Azolidines |
| Subclass | Isoxazolidines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylisoxazolidines |
| Alternative Parents | 1-hydroxylamino, 2-unsubstituted benzenoids 1-hydroxylamino, 4-unsubstituted benzenoids N-phenylhydroxylamines Fluorobenzenes Pyrrolidine-2-ones Aryl fluorides N-substituted carboxylic acid imides N-alkylpyrrolidines Dicarboximides Lactams Oxacyclic compounds N-organohydroxylamines Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organofluorides Organopnictogen compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Phenylisoxazolidine - N-phenylhydroxylamine - 1-hydroxylamino, 4-unsubstituted benzenoid - 1-hydroxylamino, 2-unsubstituted benzenoid - Fluorobenzene - Halobenzene - Aryl halide - Monocyclic benzene moiety - Aryl fluoride - Carboxylic acid imide, n-substituted - Pyrrolidone - Benzenoid - N-alkylpyrrolidine - 2-pyrrolidone - Carboxylic acid imide - Dicarboximide - Pyrrolidine - Lactam - Azacycle - Oxacycle - Carboxylic acid derivative - N-organohydroxylamine - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylisoxazolidines. These are heterocyclic compounds containing an isoxazolidine conjugated by a phenyl group. |
| External Descriptors | Not available |
| Molecular Weight | 402.400 g/mol |
|---|---|
| XLogP3 | 4.100 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 4 |
| Exact Mass | 402.138 Da |
| Monoisotopic Mass | 402.138 Da |
| Topological Polar Surface Area | 49.900 Ų |
| Heavy Atom Count | 30 |
| Formal Charge | 0 |
| Complexity | 638.000 |
| 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 |
![5-benzyl-3-(4-fluorophenyl)-2-phenyldihydro-2H-pyrrolo[3,4-d]isoxazole-4,6(5H,6aH)-dione , CAS No.312605-63-3](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)