≥90% 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 | COC(=O)CC1=C(C(C(=C(O1)N)C#N)C2=CC3=C(C=C2)OCO3)C(=O)OC |
|---|---|
| IUPAC Name | methyl 6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate |
| InChIKey | UFFWLOXQXZGJHN-UHFFFAOYSA-N |
| INCHI | 1S/C18H16N2O7/c1-23-14(21)6-13-16(18(22)24-2)15(10(7-19)17(20)27-13)9-3-4-11-12(5-9)26-8-25-11/h3-5,15H,6,8,20H2,1-2H3 |
| Isomeric SMILES | COC(=O)CC1=C(C(C(=C(O1)N)C#N)C2=CC3=C(C=C2)OCO3)C(=O)OC |
| PubChem CID | 3325180 |
| Molecular Weight | 372.33 |
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 | Organoheterocyclic compounds |
| Class | Benzodioxoles |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzodioxoles |
| Alternative Parents | Pyrans Dicarboxylic acids and derivatives Benzenoids Vinylogous esters Methyl esters Enoate esters Ketene acetals Oxacyclic compounds Nitriles Acetals Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzodioxole - Dicarboxylic acid or derivatives - Pyran - Benzenoid - Methyl ester - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Vinylogous ester - Carboxylic acid ester - Ketene acetal or derivatives - Nitrile - Carbonitrile - Acetal - Carboxylic acid derivative - Oxacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Cyanide - Organic nitrogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. |
| External Descriptors | Not available |
| Molecular Weight | 372.300 g/mol |
|---|---|
| XLogP3 | 1.300 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 6 |
| Exact Mass | 372.096 Da |
| Monoisotopic Mass | 372.096 Da |
| Topological Polar Surface Area | 130.000 Ų |
| Heavy Atom Count | 27 |
| Formal Charge | 0 |
| Complexity | 748.000 |
| 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 |
