≥95% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships 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 | CC(C)C1=CC=C(C=C1)C2C(=C(C(=O)N2CCC(=O)O)O)C(=O)C |
|---|---|
| IUPAC Name | 3-[3-acetyl-4-hydroxy-5-oxo-2-(4-propan-2-ylphenyl)-2H-pyrrol-1-yl]propanoic acid |
| InChIKey | YNYIRYJQVBFYET-UHFFFAOYSA-N |
| INCHI | 1S/C18H21NO5/c1-10(2)12-4-6-13(7-5-12)16-15(11(3)20)17(23)18(24)19(16)9-8-14(21)22/h4-7,10,16,23H,8-9H2,1-3H3,(H,21,22) |
| Isomeric SMILES | CC(C)C1=CC=C(C=C1)C2C(=C(C(=O)N2CCC(=O)O)O)C(=O)C |
| PubChem CID | 3140884 |
| Molecular Weight | 331.37 |
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 | Pyrrolines |
| Subclass | Phenylpyrrolines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpyrrolines |
| Alternative Parents | Aromatic monoterpenoids Monocyclic monoterpenoids Phenylpropanes Cumenes Vinylogous acids Tertiary carboxylic acid amides Pyrroles Ketones Lactams Azacyclic compounds Carboxylic acids Enols Monocarboxylic acids and derivatives Organonitrogen compounds Hydrocarbon derivatives Organic oxides |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 2-phenylpyrroline - P-cymene - Aromatic monoterpenoid - Monocyclic monoterpenoid - Monoterpenoid - Cumene - Phenylpropane - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Vinylogous acid - Pyrrole - Carboxamide group - Lactam - Ketone - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Enol - Carboxylic acid - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Organooxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpyrrolines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrroline ring through a CC or CN bond. |
| External Descriptors | Not available |
| Molecular Weight | 331.400 g/mol |
|---|---|
| XLogP3 | 2.000 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 6 |
| Exact Mass | 331.142 Da |
| Monoisotopic Mass | 331.142 Da |
| Topological Polar Surface Area | 94.900 Ų |
| Heavy Atom Count | 24 |
| Formal Charge | 0 |
| Complexity | 558.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
![3-[3-Acetyl-4-hydroxy-2-(4-isopropyl-phenyl)-5-oxo-2,5-dihydro-pyrrol-1-yl]-propionic acid - ≥95% , CAS No.436088-35-6](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)