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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.
| Sonrisas canónicas | COC1=CC=C(C=C1)C2CC3=C(C(NC4=CC=CC=C4N3)C5=CC=CS5)C(=O)C2 |
|---|---|
| IUPAC Name | 9-(4-methoxyphenyl)-6-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one |
| InChIKey | PJIIRUCKTWKHRJ-UHFFFAOYSA-N |
| INCHI | 1S/C24H22N2O2S/c1-28-17-10-8-15(9-11-17)16-13-20-23(21(27)14-16)24(22-7-4-12-29-22)26-19-6-3-2-5-18(19)25-20/h2-12,16,24-26H,13-14H2,1H3 |
| Peso molecular | 402.5 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Clase | Benzodiazepines |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzodiazepines |
| Alternative Parents | Phenoxy compounds Methoxybenzenes Anisoles Secondary alkylarylamines 1,4-diazepines Alkyl aryl ethers Aralkylamines Cyclohexenones Vinylogous amides Thiophenes Heteroaromatic compounds Enamines Azacyclic compounds Hydrocarbon derivatives Organopnictogen compounds Organic oxides |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzodiazepine - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Para-diazepine - Alkyl aryl ether - Cyclohexenone - Aralkylamine - Secondary aliphatic/aromatic amine - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Vinylogous amide - Thiophene - Ketone - Enamine - Ether - Azacycle - Secondary amine - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Amine - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Aromatic heteropolycyclic compound |
| Descripción | 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 |
| Peso molecular | 402.500 g/mol |
|---|---|
| XLogP3 | 4.500 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 3 |
| Exact Mass | 402.14 Da |
| Monoisotopic Mass | 402.14 Da |
| Topological Polar Surface Area | 78.600 Ų |
| Heavy Atom Count | 29 |
| Formal Charge | 0 |
| Complexity | 643.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
![9-(4-Methoxyphenyl)-6-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one , CAS No.675152-00-8](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)