≥95% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C Ships Wet ice 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 | CC1=C(C(C(=C(N1)C)C(=O)OCCN(C)CC2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OCCN(C)CC4=CC=CC=C4 |
|---|---|
| IUPAC Name | bis[2-[benzyl(methyl)amino]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate |
| InChIKey | IBSBJKKZJRFYFN-UHFFFAOYSA-N |
| INCHI | 1S/C35H40N4O6/c1-25-31(34(40)44-20-18-37(3)23-27-12-7-5-8-13-27)33(29-16-11-17-30(22-29)39(42)43)32(26(2)36-25)35(41)45-21-19-38(4)24-28-14-9-6-10-15-28/h5-17,22,33,36H,18-21,23-24H2,1-4H3 |
| Isomeric SMILES | CC1=C(C(C(=C(N1)C)C(=O)OCCN(C)CC2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OCCN(C)CC4=CC=CC=C4 |
| Alternate CAS | 71791-90-7 |
| PubChem CID | 194412 |
| MeSH Entry Terms | 1,4-dihydro-2,6-dimethyl-4-(m-nitrophenyl)-3,5-pyridinedicarboxylic acid di-2-(methyl(phenylmethyl)amino)ethyl ester;XE 820;XE820 |
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 | Pyridines and derivatives |
| Subclass | Hydropyridines |
| Intermediate Tree Nodes | Dihydropyridines |
| Direct Parent | Dihydropyridinecarboxylic acids and derivatives |
| Alternative Parents | Nitrobenzenes Phenylmethylamines Benzylamines Nitroaromatic compounds Aralkylamines Dicarboxylic acids and derivatives Vinylogous amides Enoate esters Trialkylamines Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Dialkylamines Organic oxoazanium compounds Enamines Organopnictogen compounds Organic zwitterions Carbonyl compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Dihydropyridinecarboxylic acid derivative - Nitrobenzene - Nitroaromatic compound - Benzylamine - Phenylmethylamine - Aralkylamine - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Benzenoid - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Vinylogous amide - Carboxylic acid ester - Organic nitro compound - Amino acid or derivatives - C-nitro compound - Tertiary amine - Tertiary aliphatic amine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Allyl-type 1,3-dipolar organic compound - Secondary aliphatic amine - Enamine - Organic oxoazanium - Azacycle - Secondary amine - Organic oxide - Organopnictogen compound - Carbonyl group - Amine - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Organic zwitterion - Aromatic heteromonocyclic compound |
| Description | 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 |
| Molecular Weight | 612.700 g/mol |
|---|---|
| XLogP3 | 5.400 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 15 |
| Exact Mass | 612.295 Da |
| Monoisotopic Mass | 612.295 Da |
| Topological Polar Surface Area | 117.000 Ų |
| Heavy Atom Count | 45 |
| Formal Charge | 0 |
| Complexity | 1010.000 |
| 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 |
![3，5-Pyridinedicarboxylicacid， 1，4-dihydro-2，6-dimethyl-4-(3-nitrophenyl)-，3，5-bis[2-[methyl(phenylmethyl)amino]ethyl] ester - ≥95% CAS No(71791-90-7) by Aladdin Scientific](https://www.aladdinsci.com/media/catalog/product/cache/207e23213cf636ccdef205098cf3c8a3/P/7/P769677.jpg)