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 | COC1=C(C=C(C=C1)C2C(=C(OC3=C2C(=O)CCC3)N)C#N)OC |
|---|---|
| IUPAC Name | 2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile |
| InChIKey | CSSXJVCMPZLGJK-UHFFFAOYSA-N |
| INCHI | 1S/C18H18N2O4/c1-22-13-7-6-10(8-15(13)23-2)16-11(9-19)18(20)24-14-5-3-4-12(21)17(14)16/h6-8,16H,3-5,20H2,1-2H3 |
| Isomeric SMILES | COC1=C(C=C(C=C1)C2C(=C(OC3=C2C(=O)CCC3)N)C#N)OC |
| PubChem CID | 2737667 |
| Molecular Weight | 326.35 |
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 | 326.300 g/mol |
|---|---|
| XLogP3 | 1.900 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 3 |
| Exact Mass | 326.127 Da |
| Monoisotopic Mass | 326.127 Da |
| Topological Polar Surface Area | 94.600 Ų |
| Heavy Atom Count | 24 |
| Formal Charge | 0 |
| Complexity | 643.000 |
| 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 |
