≥98%(HPLC) for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C,Desiccated Ships Ice chest + Ice pads 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.
| Sonrisas canónicas | CCOC(=O)C1=C(NC(=C(C1C#CC2=CC=CC=C2)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])C4=CC=CC=C4)C |
|---|---|
| IUPAC Name | 3-O-ethyl 5-O-[(4-nitrophenyl)methyl] 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate |
| InChIKey | QFLOJAMZLQXHFS-UHFFFAOYSA-N |
| INCHI | 1S/C31H26N2O6/c1-3-38-30(34)27-21(2)32-29(24-12-8-5-9-13-24)28(26(27)19-16-22-10-6-4-7-11-22)31(35)39-20-23-14-17-25(18-15-23)33(36)37/h4-15,17-18,26,32H,3,20H2,1-2H3 |
| Isómeros SMILES | CCOC(=O)C1=C(NC(=C(C1C#CC2=CC=CC=C2)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])C4=CC=CC=C4)C |
| Peso molecular | 522.56 |
| Reaxy-Rn | 7785647 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7785647&ln= |
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 |
| Clase | Cinnamic acids and derivatives |
| Subclass | Cinnamic acid esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Cinnamic acid esters |
| Alternative Parents | Benzyloxycarbonyls Dihydropyridinecarboxylic acids and derivatives Nitrobenzenes Nitroaromatic compounds Dicarboxylic acids and derivatives Vinylogous amides Enoate esters Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Dialkylamines Organic oxoazanium compounds Enamines Carbonyl compounds Organic oxides Organopnictogen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Cinnamic acid ester - Benzyloxycarbonyl - Dihydropyridinecarboxylic acid derivative - Nitrobenzene - Nitroaromatic compound - Dihydropyridine - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Hydropyridine - Benzenoid - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Vinylogous amide - Carboxylic acid ester - Amino acid or derivatives - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Secondary aliphatic amine - Enamine - Azacycle - Organoheterocyclic compound - Organic oxoazanium - Secondary amine - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - Amine - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Aromatic heteromonocyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid. |
| External Descriptors | Not available |
| Solubilidad | Solvent:DMSO, Max Conc. mg/mL: 52.26, Max Conc. mM: 100 |
|---|---|
| Peso molecular | 522.500 g/mol |
| XLogP3 | 5.900 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 9 |
| Exact Mass | 522.179 Da |
| Monoisotopic Mass | 522.179 Da |
| Topological Polar Surface Area | 110.000 Ų |
| Heavy Atom Count | 39 |
| Formal Charge | 0 |
| Complexity | 1040.000 |
| 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 |
