≥99% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads 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.
BET-BAY 002 is a potent BET inhibitor; shows efficacy in a multiple myeloma model.
Form:Solid
| Sonrisas canónicas | CC1=NN=C2N1C3=CC=CC=C3C(=CC2CC4=NN=C(O4)C)C5=CC=C(C=C5)Cl |
|---|---|
| IUPAC Name | 2-[[(4R)-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]methyl]-5-methyl-1,3,4-oxadiazole |
| InChIKey | AGYIAWHWIUZNSD-INIZCTEOSA-N |
| INCHI | 1S/C22H18ClN5O/c1-13-24-27-22-16(12-21-26-25-14(2)29-21)11-19(15-7-9-17(23)10-8-15)18-5-3-4-6-20(18)28(13)22/h3-11,16H,12H2,1-2H3/t16-/m0/s1 |
| Isómeros SMILES | CC1=NN=C2N1C3=CC=CC=C3C(=C[C@H]2CC4=NN=C(O4)C)C5=CC=C(C=C5)Cl |
| PubChem CID | 73425805 |
| Peso molecular | 403.86 |
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 |
| Clase | Benzazepines |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzazepines |
| Alternative Parents | Chlorobenzenes Azepines Aryl chlorides Triazoles Heteroaromatic compounds 1,3,4-oxadiazoles Oxacyclic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzazepine - Azepine - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - 1,3,4-oxadiazole - Azole - Heteroaromatic compound - 1,2,4-triazole - Oxadiazole - Azacycle - Oxacycle - Organic oxygen compound - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom). |
| External Descriptors | Not available |
| Activity Type | Activity Value -log(M) | Mechanism of Action | Activity Reference | Publications (PubMed IDs) |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Solubilidad | DMSO : ≥ 50 mg/mL (123.81 mM) |
|---|---|
| Peso molecular | 403.900 g/mol |
| XLogP3 | 4.100 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 3 |
| Exact Mass | 403.12 Da |
| Monoisotopic Mass | 403.12 Da |
| Topological Polar Surface Area | 69.600 Ų |
| Heavy Atom Count | 29 |
| Formal Charge | 0 |
| Complexity | 610.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 1 |
| 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 |
