≥95% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships 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 | CNC[C@H]1[C@@H](C2=C(C=CC(=C2)Cl)OC3=CC=CC=C13)C(=O)O |
|---|---|
| IUPAC Name | (5S,6S)-3-chloro-6-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylic acid |
| InChIKey | FDEBVKYOGYXKFY-CZUORRHYSA-N |
| INCHI | 1S/C17H16ClNO3/c1-19-9-13-11-4-2-3-5-14(11)22-15-7-6-10(18)8-12(15)16(13)17(20)21/h2-8,13,16,19H,9H2,1H3,(H,20,21)/t13-,16-/m1/s1 |
| Molecular Weight | 317.8 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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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 | Gamma amino acids and derivatives Diarylethers Aralkylamines Benzenoids Aryl chlorides Amino acids Oxacyclic compounds Monocarboxylic acids and derivatives Dialkylamines Carboxylic acids Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Dibenzoxepine - Gamma amino acid or derivatives - Diaryl ether - Aralkylamine - Aryl chloride - Aryl halide - Benzenoid - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Ether - Oxacycle - Monocarboxylic acid or derivatives - Secondary amine - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Carbonyl group - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - 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 |
| Molecular Weight | 317.800 g/mol |
|---|---|
| XLogP3 | 0.700 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Exact Mass | 317.082 Da |
| Monoisotopic Mass | 317.082 Da |
| Topological Polar Surface Area | 58.600 Ų |
| Heavy Atom Count | 22 |
| Formal Charge | 0 |
| Complexity | 405.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 2 |
| 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 |
![(10S,11S)-8-chloro-11-((methylamino)methyl)-10,11-dihydrodibenzo[b,f]oxepine-10-carboxylic acid - ≥95% , CAS No.912355-99-8](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)