for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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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 | CC(C)(CN1CCN(CC1)C2=NC3=CC=CC=C3OC4=CC=CC=C42)C(=O)O |
|---|---|
| IUPAC Name | 3-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2,2-dimethylpropanoic acid |
| InChIKey | UEFWDVMEDFCHGW-UHFFFAOYSA-N |
| INCHI | 1S/C22H25N3O3/c1-22(2,21(26)27)15-24-11-13-25(14-12-24)20-16-7-3-5-9-18(16)28-19-10-6-4-8-17(19)23-20/h3-10H,11-15H2,1-2H3,(H,26,27) |
| Molecular Weight | 379.5 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Benzoxazepines |
| Subclass | Dibenzoxazepines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Dibenzoxazepines |
| Alternative Parents | Diarylethers N-alkylpiperazines Imidolactams Benzenoids Trialkylamines Amino acids Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Carboxamidines Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Dibenzoxazepine - Diaryl ether - N-alkylpiperazine - 1,4-diazinane - Piperazine - Benzenoid - Imidolactam - Amino acid - Tertiary amine - Tertiary aliphatic amine - Amino acid or derivatives - Oxacycle - Azacycle - Carboxylic acid amidine - Carboxylic acid derivative - Carboxylic acid - Amidine - Ether - Monocarboxylic acid or derivatives - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Organonitrogen compound - Organooxygen compound - Amine - Organic nitrogen compound - Organic oxide - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as dibenzoxazepines. These are compounds containing a dibenzoxazepine moiety, which consists of two benzene connected by an oxazepine ring. |
| External Descriptors | Not available |
| Molecular Weight | 379.500 g/mol |
|---|---|
| XLogP3 | 0.600 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 4 |
| Exact Mass | 379.19 Da |
| Monoisotopic Mass | 379.19 Da |
| Topological Polar Surface Area | 65.400 Ų |
| Heavy Atom Count | 28 |
| Formal Charge | 0 |
| Complexity | 598.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
