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 | CC1(CC2=C(C(C(=C(O2)N)C#N)C3=CC=CC=C3OC)C(=O)C1)C |
|---|---|
| IUPAC Name | 2-amino-4-(2-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile |
| InChIKey | DKIRZUDRSLZVFW-UHFFFAOYSA-N |
| INCHI | 1S/C19H20N2O3/c1-19(2)8-13(22)17-15(9-19)24-18(21)12(10-20)16(17)11-6-4-5-7-14(11)23-3/h4-7,16H,8-9,21H2,1-3H3 |
| Isomeric SMILES | CC1(CC2=C(C(C(=C(O2)N)C#N)C3=CC=CC=C3OC)C(=O)C1)C |
| PubChem CID | 2828656 |
| Molecular Weight | 324.38 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Phenol ethers |
| Subclass | Anisoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Anisoles |
| Alternative Parents | Phenoxy compounds Methoxybenzenes Cyclohexenones Alkyl aryl ethers Pyrans Vinylogous esters Ketene acetals Oxacyclic compounds Nitriles Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Phenoxy compound - Anisole - Methoxybenzene - Alkyl aryl ether - Cyclohexenone - Monocyclic benzene moiety - Pyran - Vinylogous ester - Ketene acetal or derivatives - Ketone - Ether - Oxacycle - Organoheterocyclic compound - Carbonitrile - Nitrile - Organic nitrogen compound - Organonitrogen compound - Primary aliphatic amine - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. |
| External Descriptors | Not available |
| Molecular Weight | 324.400 g/mol |
|---|---|
| XLogP3 | 2.800 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 2 |
| Exact Mass | 324.147 Da |
| Monoisotopic Mass | 324.147 Da |
| Topological Polar Surface Area | 85.300 Ų |
| Heavy Atom Count | 24 |
| Formal Charge | 0 |
| Complexity | 665.000 |
| 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 |
