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(=C(C=C3)OC)OC)C(=O)C1)C |
|---|---|
| IUPAC Name | 2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile |
| InChIKey | MTKGWVZBQMXYSX-UHFFFAOYSA-N |
| INCHI | 1S/C20H22N2O4/c1-20(2)8-13(23)18-16(9-20)26-19(22)12(10-21)17(18)11-5-6-14(24-3)15(7-11)25-4/h5-7,17H,8-9,22H2,1-4H3 |
| Isomeric SMILES | CC1(CC2=C(C(C(=C(O2)N)C#N)C3=CC(=C(C=C3)OC)OC)C(=O)C1)C |
| PubChem CID | 2828654 |
| Molecular Weight | 354.41 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Methoxybenzenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Dimethoxybenzenes |
| Alternative Parents | Phenoxy compounds Anisoles 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 | Dimethoxybenzene - O-dimethoxybenzene - Phenoxy compound - Anisole - Phenol ether - Alkyl aryl ether - Cyclohexenone - Pyran - Vinylogous ester - Ketene acetal or derivatives - Ketone - Nitrile - Carbonitrile - Ether - Organoheterocyclic compound - Oxacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. |
| External Descriptors | Not available |
| Molecular Weight | 354.400 g/mol |
|---|---|
| XLogP3 | 2.800 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 3 |
| Exact Mass | 354.158 Da |
| Monoisotopic Mass | 354.158 Da |
| Topological Polar Surface Area | 94.600 Ų |
| Heavy Atom Count | 26 |
| Formal Charge | 0 |
| Complexity | 713.000 |
| 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 |
