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 | CC1=CC2=C(C=C1C)NC3=C(C(N2)C4=CC(=C(C=C4)OC(=O)C)OC)C(=O)CC(C3)(C)C |
|---|---|
| IUPAC Name | [2-methoxy-4-(2,3,9,9-tetramethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl)phenyl] acetate |
| InChIKey | VFLLVJXBOMJHSF-UHFFFAOYSA-N |
| INCHI | 1S/C26H30N2O4/c1-14-9-18-19(10-15(14)2)28-25(24-20(27-18)12-26(4,5)13-21(24)30)17-7-8-22(32-16(3)29)23(11-17)31-6/h7-11,25,27-28H,12-13H2,1-6H3 |
| Molecular Weight | 434.500 |
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 | Phenol esters Phenoxy compounds Methoxybenzenes Anisoles Secondary alkylarylamines 1,4-diazepines Alkyl aryl ethers Cyclohexenones Aralkylamines Vinylogous amides Amino acids and derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Enamines Azacyclic compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzodiazepine - Phenol ester - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Para-diazepine - Alkyl aryl ether - Cyclohexenone - Aralkylamine - Secondary aliphatic/aromatic amine - Monocyclic benzene moiety - Benzenoid - Vinylogous amide - Carboxylic acid ester - Amino acid or derivatives - Ketone - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Ether - Secondary amine - Enamine - Organic nitrogen compound - Organonitrogen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Amine - Organic oxygen compound - 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 | 434.500 g/mol |
|---|---|
| XLogP3 | 4.700 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 4 |
| Exact Mass | 434.221 Da |
| Monoisotopic Mass | 434.221 Da |
| Topological Polar Surface Area | 76.700 Ų |
| Heavy Atom Count | 32 |
| Formal Charge | 0 |
| Complexity | 776.000 |
| 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 |
![2-methoxy-4-(3,3,7,8-tetramethyl-1-oxo-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-11-yl)phenyl acetate - CAS No(330958-13-9) by Aladdin Scientific](https://www.aladdinsci.com/media/catalog/product/cache/207e23213cf636ccdef205098cf3c8a3/M/9/M934904.jpg)