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Molecule
Hantzsch Ester
CAS: 1149-23-1 · C13H19NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1149-23-1
- Molecular Formula
- C13H19NO4
- Molecular Mass
- 253.30 g/mol
Identifiers
CAS Registry Number
1149-23-1
SMILES
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1
InChI Key
LJXTYJXBORAIHX-UHFFFAOYSA-N
InChI
InChI=1S/C13H19NO4/c1-5-17-12(15)10-7-11(13(16)18-6-2)9(4)14-8(10)3/h14H,5-7H2,1-4H3
Names and Synonyms
- Hantzsch Ester Synonym
- Diethone Synonym
- 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-, 3,5-diethyl ester Synonym
- 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-, diethyl ester Synonym
- 2,6-Dimethyl-3,5-dicarbethoxy-1,4-dihydropyridine Synonym
- 3,5-Bis(ethoxycarbonyl)-1,4-dihydro-2,6-dimethylpyridine Synonym
- 1,4-Dihydro-2,6-dimethyl-3,5-pyridinedicarboxylic acid diethyl ester Synonym
- 3,5-Diethoxycarbonyl-1,4-dihydro-2,6-dimethylpyridine Synonym
- Hantzsch ester Synonym
- 3,5-Dicarbethoxy-2,6-dimethyl-1,4-dihydropyridine Synonym
- Diludine Synonym
- Diethyl 1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate Synonym
- 2,6-Dimethyl-3,5-di(carboethoxy)-1,4-dihydropyridine Synonym
- 1,4-Dihydro-3,5-dicarboxylic acid diethyl ester-2,6-dimethylpyridine Synonym
- Ethidine Synonym
- 3,5-Dicarboethoxy-2,6-dimethyl-1,4-dihydropyridine Synonym
- 2,6-Dimethyl-3,5-diethoxycarbonyl-1,4-dihydropyridine Synonym
- Hantzsch's dihydropyridine Synonym
- 3,5-Diethoxycarbonyl-2,6-dimethyl-1,4-dihydropyridine Synonym
- RR 116 Synonym
- Diethyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate Synonym
- Diludin Synonym
- 2,6-Dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid diethyl ester Synonym
- NSC 120573 Synonym
- NSC 3344 Synonym
- 3,5-Bis(ethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine Synonym
- 3,5-Diethyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 253.30 g/mol | CAS Common Chemistry |
| 253.29799999999994 g/mol | RDKit | |
| 253.298 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Hantzsch_ester | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C1=C(NC(=C(C(=O)OCC)C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H19NO4/c1-5-17-12(15)10-7-11(13(16)18-6-2)9(4)14-8(10)3/h14H,5-7H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LJXTYJXBORAIHX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 182-183 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Hantzsch ester | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 64.63 Ų | RDKit |
| LogP | 1.6539 | RDKit |
| Molar Refractivity | 66.41870000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5385 | RDKit |
| 0.54 | chempirical lib | |
| Exact Mass | 253.131408088 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 253.30 g/mol. Edit any field — others recompute live.
