≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads 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.
Aplindore fumarate (DAB-452 fumarate) is a dopamine D2 receptor partial agonist. Aplindore fumarate could be used in studies of Parkinson's disease and schizophrenia.
| Canonical Smiles | C1C(OC2=C(O1)C=CC3=C2CC(=O)N3)CNCC4=CC=CC=C4.C(=CC(=O)O)C(=O)O |
|---|---|
| IUPAC Name | (2S)-2-[(benzylamino)methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one;(E)-but-2-enedioic acid |
| InChIKey | GELJVTSEGKGLDF-QDSMGTAFSA-N |
| INCHI | 1S/C18H18N2O3.C4H4O4/c21-17-8-14-15(20-17)6-7-16-18(14)23-13(11-22-16)10-19-9-12-4-2-1-3-5-12;5-3(6)1-2-4(7)8/h1-7,13,19H,8-11H2,(H,20,21);1-2H,(H,5,6)(H,7,8)/b;2-1+/t13-;/m0./s1 |
| Isomeric SMILES | C1[C@@H](OC2=C(O1)C=CC3=C2CC(=O)N3)CNCC4=CC=CC=C4.C(=C/C(=O)O)\C(=O)O |
| PubChem CID | 6440763 |
| Molecular Weight | 426.4 |
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 | Benzodioxanes |
| Subclass | Benzo-1,4-dioxanes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzo-1,4-dioxanes |
| Alternative Parents | Indolines Phenylmethylamines Benzylamines Alkyl aryl ethers Aralkylamines Unsaturated fatty acids Para dioxins Dicarboxylic acids and derivatives Secondary carboxylic acid amides Amino acids and derivatives Lactams Oxacyclic compounds Azacyclic compounds Dialkylamines Carboxylic acids Hydrocarbon derivatives Carbonyl compounds Organic oxides |
| Molecular Framework | Not available |
| Substituents | Benzo-1,4-dioxane - Indole or derivatives - Dihydroindole - Benzylamine - Phenylmethylamine - Alkyl aryl ether - Aralkylamine - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Fatty acyl - Fatty acid - Benzenoid - Unsaturated fatty acid - Para-dioxin - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Lactam - Azacycle - Ether - Oxacycle - Secondary aliphatic amine - Carboxylic acid - Carboxylic acid derivative - Secondary amine - Organic nitrogen compound - Amine - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzo-1,4-dioxanes. These are heterocyclic compounds containing a benzene ring fused to a 1,4-dioxane ring. |
| External Descriptors | Not available |
| Molecular Weight | 426.400 g/mol |
|---|---|
| XLogP3 | |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 6 |
| Exact Mass | 426.143 Da |
| Monoisotopic Mass | 426.143 Da |
| Topological Polar Surface Area | 134.000 Ų |
| Heavy Atom Count | 31 |
| Formal Charge | 0 |
| Complexity | 543.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 1 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 1 |
| Covalently-Bonded Unit Count | 2 |
