10mM in DMSO for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -80°C Ships Dry ice packs + Cold packs 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.
acetyl cholinesterase inhibitor ; antibacterial and fungicidal activity;
| ALogP | 3.082 |
|---|---|
| HBD Count | 1 |
| Rotatable Bond | 1 |
| Canonical Smiles | CC1=CC=C(C=C1)C2C(=C(OC3=C2C(=O)OC4=CC=CC=C43)N)C#N |
|---|---|
| IUPAC Name | 2-amino-4-(4-methylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile |
| InChIKey | VRDLSXTUIVLTTD-UHFFFAOYSA-N |
| INCHI | 1S/C20H14N2O3/c1-11-6-8-12(9-7-11)16-14(10-21)19(22)25-18-13-4-2-3-5-15(13)24-20(23)17(16)18/h2-9,16H,22H2,1H3 |
| Isomeric SMILES | CC1=CC=C(C=C1)C2C(=C(OC3=C2C(=O)OC4=CC=CC=C43)N)C#N |
| PubChem CID | 2835002 |
| Molecular Weight | 330.34 |
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 | Phenylpropanoids and polyketides |
| Class | Coumarins and derivatives |
| Subclass | Pyranocoumarins |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Angular pyranocoumarins |
| Alternative Parents | 1-benzopyrans Toluenes Pyranones and derivatives Vinylogous esters Heteroaromatic compounds Lactones Ketene acetals Oxacyclic compounds Nitriles Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Angular pyranocoumarin - Benzopyran - 1-benzopyran - Pyranone - Toluene - Monocyclic benzene moiety - Pyran - Benzenoid - Heteroaromatic compound - Vinylogous ester - Ketene acetal or derivatives - Lactone - Carbonitrile - Nitrile - Oxacycle - Organoheterocyclic compound - Organonitrogen compound - Organic nitrogen compound - Primary aliphatic amine - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as angular pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) angularly fused to a coumarin moiety. |
| External Descriptors | Not available |
| DMSO(mM) Max Solubility | 10 |
|---|---|
| Molecular Weight | 330.300 g/mol |
| XLogP3 | 3.400 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 1 |
| Exact Mass | 330.1 Da |
| Monoisotopic Mass | 330.1 Da |
| Topological Polar Surface Area | 85.300 Ų |
| Heavy Atom Count | 25 |
| Formal Charge | 0 |
| Complexity | 691.000 |
| 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 |
