≥99%(HPLC) for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C Ships Wet ice 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.
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| Canonical Smiles | CN(CC#C)CC1=CC2=CC=CC=C2OC3=CC=CC=C31.C(=CC(=O)O)C(=O)O |
|---|---|
| IUPAC Name | N-(benzo[b][1]benzoxepin-5-ylmethyl)-N-methylprop-2-yn-1-amine;(Z)-but-2-enedioic acid |
| InChIKey | SQAZQLMBEHYFJA-BTJKTKAUSA-N |
| INCHI | 1S/C19H17NO.C4H4O4/c1-3-12-20(2)14-16-13-15-8-4-6-10-18(15)21-19-11-7-5-9-17(16)19;5-3(6)1-2-4(7)8/h1,4-11,13H,12,14H2,2H3;1-2H,(H,5,6)(H,7,8)/b;2-1- |
| Isomeric SMILES | CN(CC#C)CC1=CC2=CC=CC=C2OC3=CC=CC=C31.C(=C\C(=O)O)\C(=O)O |
| PubChem CID | 9821821 |
| Molecular Weight | 391.42 |
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 | Benzoxepines |
| Subclass | Dibenzoxepines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Dibenzoxepines |
| Alternative Parents | Diarylethers Unsaturated fatty acids Dicarboxylic acids and derivatives Benzenoids Trialkylamines Oxacyclic compounds Carboxylic acids Acetylides Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Not available |
| Substituents | Dibenzoxepine - Diaryl ether - Fatty acyl - Fatty acid - Benzenoid - Unsaturated fatty acid - Dicarboxylic acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Acetylide - Oxacycle - Ether - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as dibenzoxepines. These are compounds containing a dibenzoxepine moiety, which consists of two benzene connected by an oxazepine ring. |
| External Descriptors | Not available |
| Solubility | Solvent:water, Max Conc. mg/mL: 3.91, Max Conc. mM: 10; Solvent:DMSO, Max Conc. mg/mL: 39.14, Max Conc. mM: 100 |
|---|---|
| Sensitivity | Moisture sensitive |
| Molecular Weight | 391.400 g/mol |
| XLogP3 | |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 5 |
| Exact Mass | 391.142 Da |
| Monoisotopic Mass | 391.142 Da |
| Topological Polar Surface Area | 87.100 Ų |
| Heavy Atom Count | 29 |
| Formal Charge | 0 |
| Complexity | 551.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| 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 |
