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.
| pKa | pKₐ: 1.71 (Predicted), pKₐ: 6.75 (Predicted) |
|---|
| カノニカル・スマイル | CCCOCCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OCCOCCC)C)C |
|---|---|
| IUPAC Name | bis(2-propoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate |
| InChIKey | VZWXXKDFACOXNT-UHFFFAOYSA-N |
| INCHI | 1S/C25H34N2O8/c1-5-10-32-12-14-34-24(28)21-17(3)26-18(4)22(25(29)35-15-13-33-11-6-2)23(21)19-8-7-9-20(16-19)27(30)31/h7-9,16,23,26H,5-6,10-15H2,1-4H3 |
| 異性体SMILES | CCCOCCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OCCOCCC)C)C |
| 分子量 | 490.55 |
| Beilstein | 504197 |
| Reaxy-Rn | 504197 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=504197&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| 分類 | Pyridines and derivatives |
| Subclass | Hydropyridines |
| Intermediate Tree Nodes | Dihydropyridines |
| Direct Parent | Dihydropyridinecarboxylic acids and derivatives |
| Alternative Parents | Nitrobenzenes Nitroaromatic compounds Dicarboxylic acids and derivatives Vinylogous amides Enoate esters Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Dialkyl ethers Dialkylamines Enamines Organic oxoazanium compounds Carbonyl compounds Organic zwitterions Hydrocarbon derivatives Organopnictogen compounds Organic oxides |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Dihydropyridinecarboxylic acid derivative - Nitrobenzene - Nitroaromatic compound - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Benzenoid - Vinylogous amide - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Amino acid or derivatives - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Dialkyl ether - Secondary aliphatic amine - Enamine - Ether - Azacycle - Organic 1,3-dipolar compound - Organic oxoazanium - Secondary amine - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxygen compound - Carbonyl group - Amine - Organopnictogen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic zwitterion - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound |
| 説明 | This compound belongs to the class of organic compounds known as dihydropyridinecarboxylic acids and derivatives. These are compounds containing a dihydropyridine moiety bearing a carboxylic acid group. |
| External Descriptors | Not available |
| 屈折率 | n20D1.53 (Predicted) |
|---|---|
| 沸点（°C） | ~597.4° C at 760 mmHg (Predicted) |
| 融点（°C） | 239.17° C (Predicted) |
| 分子量 | 490.500 g/mol |
| XLogP3 | 3.900 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 15 |
| Exact Mass | 490.232 Da |
| Monoisotopic Mass | 490.232 Da |
| Topological Polar Surface Area | 129.000 Ų |
| Heavy Atom Count | 35 |
| Formal Charge | 0 |
| Complexity | 754.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
