≥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 | C1=CC=C2C3C4C(C(C2=C1)C5=CC=CC=C35)C(=O)N(C4=O)C6=C(C=CC(=C6)[N+](=O)[O-])C(=O)O |
|---|---|
| IUPAC Name | 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-4-nitrobenzoic acid |
| InChIKey | OPDXPZMJGYBQNV-UHFFFAOYSA-N |
| INCHI | 1S/C25H16N2O6/c28-23-21-19-13-5-1-2-6-14(13)20(16-8-4-3-7-15(16)19)22(21)24(29)26(23)18-11-12(27(32)33)9-10-17(18)25(30)31/h1-11,19-22H,(H,30,31) |
| Isomeric SMILES | C1=CC=C2C3C4C(C(C2=C1)C5=CC=CC=C35)C(=O)N(C4=O)C6=C(C=CC(=C6)[N+](=O)[O-])C(=O)O |
| PubChem CID | 3129625 |
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 | Lignans, neolignans and related compounds |
| Class | Aryltetralin lignans |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Aryltetralin lignans |
| Alternative Parents | Anthracenes Acylaminobenzoic acid and derivatives Nitrobenzoic acids and derivatives Phenylpyrrolidines Tetralins Isoindolones Benzoic acids Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Pyrrolidine-2-ones N-substituted carboxylic acid imides Pyrroles Dicarboximides Lactams Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Carboxylic acids Organic oxoazanium compounds Carbonyl compounds Organic salts Organonitrogen compounds Organic zwitterions Hydrocarbon derivatives Organic oxides |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | 1-aryltetralin lignan - Anthracene - Acylaminobenzoic acid or derivatives - Nitrobenzoate - 1-phenylpyrrolidine - Isoindolone - Tetralin - Benzoic acid or derivatives - Benzoic acid - Isoindoline - Isoindole or derivatives - Nitrobenzene - Benzoyl - Nitroaromatic compound - Benzenoid - Monocyclic benzene moiety - Carboxylic acid imide, n-substituted - 2-pyrrolidone - Pyrrolidone - Carboxylic acid imide - Dicarboximide - Pyrrole - Pyrrolidine - Organic nitro compound - Lactam - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Carboxylic acid - Organoheterocyclic compound - Azacycle - Organic oxoazanium - Organic salt - Organonitrogen compound - Organic oxide - Organic zwitterion - Organic nitrogen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as aryltetralin lignans. These are lignans with a structure based on the 1-phenyltetralin skeleton. |
| External Descriptors | Not available |
| Molecular Weight | 440.400 g/mol |
|---|---|
| XLogP3 | 3.100 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 2 |
| Exact Mass | 440.101 Da |
| Monoisotopic Mass | 440.101 Da |
| Topological Polar Surface Area | 121.000 Ų |
| Heavy Atom Count | 33 |
| Formal Charge | 0 |
| Complexity | 815.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
![2-(16,18-Dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]-nonadeca-2,4,6,9,11,13-hexaen-17-yl)-4-nitrobenzoic acid - ≥95% CAS No(499999-52-9) by Aladdin Scientific](https://www.aladdinsci.com/media/catalog/product/cache/207e23213cf636ccdef205098cf3c8a3/D/9/D959058.jpg)