≥98%,≥99 atom% D for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Normal 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 | CN1C(=O)COC2=C(C=C(C=C21)Cl)C(=O)NC3CN4CCC3CC4.Cl |
|---|---|
| IUPAC Name | N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-3-oxo-4-(trideuteriomethyl)-1,4-benzoxazine-8-carboxamide;hydrochloride |
| InChIKey | DBMKBKPJYAHLQP-NIIDSAIPSA-N |
| INCHI | 1S/C17H20ClN3O3.ClH/c1-20-14-7-11(18)6-12(16(14)24-9-15(20)22)17(23)19-13-8-21-4-2-10(13)3-5-21;/h6-7,10,13H,2-5,8-9H2,1H3,(H,19,23);1H/i1D3; |
| Isomeric SMILES | [2H]C([2H])([2H])N1C(=O)COC2=C(C=C(C=C21)Cl)C(=O)NC3CN4CCC3CC4.Cl |
| PubChem CID | 46780509 |
| Molecular Weight | 389.29 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Benzoxazines |
| Subclass | Benzoxazinones |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzoxazinones |
| Alternative Parents | 3-halobenzoic acids and derivatives Benzomorpholines Quinuclidines Alkyl aryl ethers Piperidines Aryl chlorides Tertiary carboxylic acid amides Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Lactams Azacyclic compounds Oxacyclic compounds Carbonyl compounds Organochlorides Hydrocarbon derivatives Hydrochlorides Organic oxides |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzoxazinone - Benzomorpholine - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Quinuclidine - Alkyl aryl ether - Aryl chloride - Aryl halide - Oxazinane - Piperidine - Benzenoid - Tertiary carboxylic acid amide - Tertiary amine - Secondary carboxylic acid amide - Amino acid or derivatives - Tertiary aliphatic amine - Carboxamide group - Lactam - Azacycle - Oxacycle - Carboxylic acid derivative - Ether - Hydrochloride - Organohalogen compound - Organochloride - Organonitrogen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Amine - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzoxazinones. These are organic compounds containing a benzene fused to an oxazine ring (a six-member aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone group. |
| External Descriptors | Not available |
| Molecular Weight | 389.300 g/mol |
|---|---|
| XLogP3 | |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Exact Mass | 388.115 Da |
| Monoisotopic Mass | 388.115 Da |
| Topological Polar Surface Area | 61.900 Ų |
| Heavy Atom Count | 25 |
| Formal Charge | 0 |
| Complexity | 523.000 |
| Isotope Atom Count | 3 |
| 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 | 2 |
