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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 | C1CN(CCN1)C(=O)C2COC3=CC=CC=C3O2 |
|---|---|
| IUPAC Name | 2,3-dihydro-1,4-benzodioxin-3-yl(piperazin-1-yl)methanone |
| InChIKey | FLUPDJNTYCSBJZ-UHFFFAOYSA-N |
| INCHI | 1S/C13H16N2O3/c16-13(15-7-5-14-6-8-15)12-9-17-10-3-1-2-4-11(10)18-12/h1-4,12,14H,5-9H2 |
| Isomeric SMILES | C1CN(CCN1)C(=O)C2COC3=CC=CC=C3O2 |
| Molecular Weight | 248.28 |
| Reaxy-Rn | 815128 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=815128&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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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 | Alkyl aryl ethers Piperazines Para dioxins Benzenoids Tertiary carboxylic acid amides Amino acids and derivatives Oxacyclic compounds Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzo-1,4-dioxane - Alkyl aryl ether - 1,4-diazinane - Para-dioxin - Piperazine - Benzenoid - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Carboxylic acid derivative - Secondary aliphatic amine - Ether - Oxacycle - Azacycle - Secondary amine - Hydrocarbon derivative - Amine - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Carbonyl group - 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 |
| Melt Point(°C) | 105 °C |
|---|---|
| Molecular Weight | 248.280 g/mol |
| XLogP3 | 0.700 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 1 |
| Exact Mass | 248.116 Da |
| Monoisotopic Mass | 248.116 Da |
| Topological Polar Surface Area | 50.800 Ų |
| Heavy Atom Count | 18 |
| Formal Charge | 0 |
| Complexity | 305.000 |
| 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 |