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)C1=CC=C(C=C1)C2C3=C(CC(CC3=O)(C)C)NC4=CC=CC=C4N2 |
|---|---|
| IUPAC Name | 9,9-dimethyl-6-(4-propan-2-ylphenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one |
| InChIKey | HAGXLDGCKPLLJR-UHFFFAOYSA-N |
| INCHI | 1S/C24H28N2O/c1-15(2)16-9-11-17(12-10-16)23-22-20(13-24(3,4)14-21(22)27)25-18-7-5-6-8-19(18)26-23/h5-12,15,23,25-26H,13-14H2,1-4H3 |
| Isomeric SMILES | CC(C)C1=CC=C(C=C1)C2C3=C(CC(CC3=O)(C)C)NC4=CC=CC=C4N2 |
| PubChem CID | 2878666 |
| Molecular Weight | 360.5 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Benzodiazepines |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzodiazepines |
| Alternative Parents | Aromatic monoterpenoids Phenylpropanes Cumenes Secondary alkylarylamines Cyclohexenones Aralkylamines 1,4-diazepines Vinylogous amides Enamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzodiazepine - P-cymene - Aromatic monoterpenoid - Monoterpenoid - Cumene - Phenylpropane - Para-diazepine - Cyclohexenone - Secondary aliphatic/aromatic amine - Aralkylamine - Benzenoid - Monocyclic benzene moiety - Vinylogous amide - Ketone - Secondary amine - Azacycle - Enamine - Organic nitrogen compound - Amine - Organic oxide - Carbonyl group - Organopnictogen compound - Organonitrogen compound - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzodiazepines. These are organic compounds containing a benzene ring fused to either isomers of diazepine(unsaturated seven-member heterocycle with two nitrogen atoms replacing two carbon atoms). |
| External Descriptors | Not available |
| Molecular Weight | 360.500 g/mol |
|---|---|
| XLogP3 | 5.400 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Exact Mass | 360.22 Da |
| Monoisotopic Mass | 360.22 Da |
| Topological Polar Surface Area | 41.100 Ų |
| Heavy Atom Count | 27 |
| Formal Charge | 0 |
| Complexity | 598.000 |
| Isotope Atom Count | 0 |
| 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 | 1 |
![9,9-dimethyl-6-(4-propan-2-ylphenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one , CAS No.330952-10-8](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)