Determine the necessary mass, volume, or concentration for preparing a solution.
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10mM in DMSO for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -80°C Ships Dry ice packs + Cold packs 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 | CN1CCN(CC1)C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)Cl.C(CC(=O)O)C(=O)O |
|---|---|
| IUPAC Name | butanedioic acid;8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine |
| InChIKey | YQZBAXDVDZTKEQ-UHFFFAOYSA-N |
| INCHI | 1S/C18H18ClN3O.C4H6O4/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18;5-3(6)1-2-4(7)8/h2-7,12H,8-11H2,1H3;1-2H2,(H,5,6)(H,7,8) |
| Isomeric SMILES | CN1CCN(CC1)C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)Cl.C(CC(=O)O)C(=O)O |
| PubChem CID | 71399 |
| Molecular Weight | 445.9 |
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 | Benzoxazepines |
| Subclass | Dibenzoxazepines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Dibenzoxazepines |
| Alternative Parents | Diarylethers N-methylpiperazines Aryl chlorides Benzenoids Imidolactams Fatty acids and conjugates Dicarboxylic acids and derivatives Trialkylamines Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Azacyclic compounds Carboxamidines Carboxylic acids Hydrocarbon derivatives Carbonyl compounds Organic oxides Organochlorides Organopnictogen compounds |
| Molecular Framework | Not available |
| Substituents | Dibenzoxazepine - Diaryl ether - N-alkylpiperazine - N-methylpiperazine - Aryl chloride - Aryl halide - 1,4-diazinane - Dicarboxylic acid or derivatives - Piperazine - Fatty acid - Imidolactam - Benzenoid - Tertiary amine - Tertiary aliphatic amine - Amidine - Carboxylic acid amidine - Carboxylic acid derivative - Carboxylic acid - Oxacycle - Ether - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Amine - Organic nitrogen compound - 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 | succinate salt |
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| Molecular Weight | 445.900 g/mol |
|---|---|
| XLogP3 | |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 4 |
| Exact Mass | 445.14 Da |
| Monoisotopic Mass | 445.14 Da |
| Topological Polar Surface Area | 103.000 Ų |
| Heavy Atom Count | 31 |
| Formal Charge | 0 |
| Complexity | 542.000 |
| 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 | 2 |