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5-Methyl 2,5-Pyridinedicarboxylate
CAS: 17874-79-2 | C8H7NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17874-79-2
Molecular Formula:
C8H7NO4
Molecular Mass:
181.15 g/mol
Names and Synonyms:
5-Methyl 2,5-Pyridinedicarboxylate
2,5-Pyridinedicarboxylic acid, 5-methyl ester
5-Methyl 2,5-pyridinedicarboxylate
2-Carboxy-5-(methoxycarbonyl)pyridine
Methyl 2-carboxypyridine-5-carboxylate
5-Methoxycarbonylpyridine-2-carboxylic acid
NSC 236641
5-Carbomethoxypyridine-2-carboxylic acid
5-(Methoxycarbonyl)picolinic acid
Identifiers:
SMILES:
COC(=O)c1ccc(C(=O)O)nc1
InChI:
InChI=1S/C8H7NO4/c1-13-8(12)5-2-3-6(7(10)11)9-4-5/h2-4H,1H3,(H,10,11)
Key Properties
Melting Point
175.5-180 °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 | 181.15 g/mol | CAS Common Chemistry |
| 181.147 g/mol | RDKit | |
| 181.037507704 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=NC=C(C=C1)C(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO4/c1-13-8(12)5-2-3-6(7(10)11)9-4-5/h2-4H,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=NTCKZTBRFXTYBD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 175.5-180 °C | CAS Common Chemistry |
| Name | 5-Methyl 2,5-pyridinedicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 76.49000000000001 Ų | RDKit |
| LogP | 0.5664 | RDKit |
| Molar Refractivity | 42.53580000000001 | RDKit |
