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Molecule
3,5-Diethyl 1,4-Dihydro-2,4,6-Trimethyl-3,5-Pyridinedicarboxylate
CAS: 632-93-9 · C14H21NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 632-93-9
- Molecular Formula
- C14H21NO4
- Molecular Mass
- 267.33 g/mol
Identifiers
CAS Registry Number
632-93-9
SMILES
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C
InChI Key
CDVAIHNNWWJFJW-UHFFFAOYSA-N
InChI
InChI=1S/C14H21NO4/c1-6-18-13(16)11-8(3)12(14(17)19-7-2)10(5)15-9(11)4/h8,15H,6-7H2,1-5H3
Names and Synonyms
- 3,5-Diethyl 1,4-Dihydro-2,4,6-Trimethyl-3,5-Pyridinedicarboxylate Systematic Name
- 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,4,6-trimethyl-, 3,5-diethyl ester Synonym
- 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,4,6-trimethyl-, diethyl ester Synonym
- 3,5-Diethyl 1,4-dihydro-2,4,6-trimethyl-3,5-pyridinedicarboxylate Synonym
- 3,5-Dicarbethoxy-1,4-dihydrocollidine Synonym
- 1,4-Dihydro-2,4,6-trimethyl-3,5-dicarbethoxypyridine Synonym
- 1,4-Dihydro-3,5-dicarbethoxycollidine Synonym
- 3,5-Bis(ethoxycarbonyl)-1,4-dihydro-2,4,6-trimethylpyridine Synonym
- 3,5-Diethoxycarbonyl-1,4-dihydro-2,4,6-trimethylpyridine Synonym
- Diethyl 1,4-dihydro-2,4,6-trimethylpyridine-3,5-dicarboxylate Synonym
- 3,5-Dicarbethoxy-1,4-dihydro-2,4,6-trimethylpyridine Synonym
- 3,5-(Diethoxycarbonyl)-1,4-dihydrocollidine Synonym
- 1,4-Dihydro-2,4,6-trimethyl-3,5-pyridinedicarboxylic acid diethyl ester Synonym
- DDC Synonym
- 3,5-Diethoxycarbonyl-1,4-dihydro-s-collidine Synonym
- 3,5-Bis(ethoxycarbonyl)-1,4-dihydrocollidine Synonym
- 2,4,6-Trimethyl-3,5-diethoxycarbonyl-1,4-dihydropyridine Synonym
- DDC (porphyrinogen) Synonym
- Diethyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate Synonym
- 3,5-Bis(ethoxycarbonyl)-2,4,6-trimethyl-1,4-dihydropyridine Synonym
- NSC 49528 Synonym
- NSC 8910 Synonym
- Diethyl 2,4,6-tetramethyl-1,4-dihydropyridine-3,5-dicarboxylate Synonym
- 3,5-Diethyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 267.33 g/mol | CAS Common Chemistry |
| 267.325 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1=C(NC(=C(C(=O)OCC)C1C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H21NO4/c1-6-18-13(16)11-8(3)12(14(17)19-7-2)10(5)15-9(11)4/h8,15H,6-7H2,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CDVAIHNNWWJFJW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 131-132 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 3,5-Diethyl 1,4-dihydro-2,4,6-trimethyl-3,5-pyridinedicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 19 | 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 | 1.8999 | RDKit |
| Molar Refractivity | 70.96570000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 267.147058152 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 267.33 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H21NO4.
