≥98% 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 | CCOC1=C(C(=C2C(=C1)CN(C2=N)CC(=O)C3=CC(=C(C(=C3)N4CCOCC4)OC)C(C)(C)C)F)OCC.Br |
|---|---|
| IUPAC Name | 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;hydrobromide |
| InChIKey | UNMBLVOFOAGGCG-UHFFFAOYSA-N |
| INCHI | 1S/C29H38FN3O5.BrH/c1-7-37-23-15-19-16-33(28(31)24(19)25(30)27(23)38-8-2)17-22(34)18-13-20(29(3,4)5)26(35-6)21(14-18)32-9-11-36-12-10-32;/h13-15,31H,7-12,16-17H2,1-6H3;1H |
| Isomeric SMILES | CCOC1=C(C(=C2C(=C1)CN(C2=N)CC(=O)C3=CC(=C(C(=C3)N4CCOCC4)OC)C(C)(C)C)F)OCC.Br |
| PubChem CID | 22929978 |
| Molecular Weight | 608.55 |
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 | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones - Aryl ketones - Phenylketones |
| Direct Parent | Alkyl-phenylketones |
| Alternative Parents | Phenylmorpholines Phenylpropanes Aminophenyl ethers Methoxyanilines Isoindolines Isoindoles Phenoxy compounds Benzoyl derivatives Dialkylarylamines Methoxybenzenes Aryl alkyl ketones Anisoles Alkyl aryl ethers Aryl fluorides Imidolactams Dialkyl ethers Carboximidamides Carboxamidines Oxacyclic compounds Azacyclic compounds Hydrobromides Hydrocarbon derivatives Organic oxides Organofluorides |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Alkyl-phenylketone - Phenylmorpholine - Isoindole or derivatives - Aminophenyl ether - Phenylpropane - Isoindole - Isoindoline - Methoxyaniline - Phenol ether - Phenoxy compound - Anisole - Tertiary aliphatic/aromatic amine - Aryl alkyl ketone - Dialkylarylamine - Benzoyl - Aniline or substituted anilines - Methoxybenzene - Alkyl aryl ether - Benzenoid - Imidolactam - Aryl halide - Oxazinane - Morpholine - Monocyclic benzene moiety - Aryl fluoride - Tertiary amine - Amidine - Oxacycle - Azacycle - Carboxylic acid amidine - Dialkyl ether - Ether - Organoheterocyclic compound - Carboximidamide - Hydrobromide - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Amine - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. |
| 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 |
|---|
| Molecular Weight | 608.500 g/mol |
|---|---|
| XLogP3 | |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 10 |
| Exact Mass | 607.206 Da |
| Monoisotopic Mass | 607.206 Da |
| Topological Polar Surface Area | 84.300 Ų |
| Heavy Atom Count | 39 |
| Formal Charge | 0 |
| Complexity | 817.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| 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 | 2 |
