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Diethyl 2,6-Pyridinedicarboxylate
CAS: 15658-60-3 | C11H13NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15658-60-3
Molecular Formula:
C11H13NO4
Molecular Mass:
223.23 g/mol
Names and Synonyms:
Diethyl 2,6-Pyridinedicarboxylate
2,6-Pyridinedicarboxylic acid, 2,6-diethyl ester
2,6-Pyridinedicarboxylic acid, diethyl ester
Diethyl 2,6-pyridinedicarboxylate
Diethyl dipicolinate
Dipicolinic acid diethyl ester
2,6-Bis(ethoxycarbonyl)pyridine
NSC 78907
2,6-Dicarbethoxypyridine
2,6-Diethyl pyridine-2,6-dicarboxylate
Identifiers:
SMILES:
CCOC(=O)c1cccc(C(=O)OCC)n1
InChI:
InChI=1S/C11H13NO4/c1-3-15-10(13)8-6-5-7-9(12-8)11(14)16-4-2/h5-7H,3-4H2,1-2H3
Key Properties
Boiling Point
143-145 °C @ Press: 1 Torr
CAS Common Chemistry
Melting Point
28 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 223.23 g/mol | CAS Common Chemistry |
| 223.22799999999995 g/mol | RDKit | |
| 223.084457896 g/mol | RDKit | |
| Boiling Point | 143-145 °C @ Press: 1 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C=1N=C(C=CC1)C(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H13NO4/c1-3-15-10(13)8-6-5-7-9(12-8)11(14)16-4-2/h5-7H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KTOBUCHVPBPHMK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 28 °C | CAS Common Chemistry |
| Name | Diethyl 2,6-pyridinedicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 65.49000000000001 Ų | RDKit |
| LogP | 1.435 | RDKit |
| Molar Refractivity | 56.15000000000003 | RDKit |
