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2-Pyridinecarboxylic Acid, 4-Methoxy-, Methyl Ester
CAS: 29681-43-4 | C8H9NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
29681-43-4
Molecular Formula:
C8H9NO3
Molecular Mass:
167.16 g/mol
Names and Synonyms:
2-Pyridinecarboxylic Acid, 4-Methoxy-, Methyl Ester
2-Pyridinecarboxylic acid, 4-methoxy-, methyl ester
Picolinic acid, 4-methoxy-, methyl ester
Methyl 4-methoxypicolinate
Methyl 4-methoxypyridine-2-carboxylate
Methyl 4-(methyloxy)-2-pyridinecarboxylate
4-Methoxypyridine-2-carboxylic acid methyl ester
Methyl 4-methoxy-2-picolinate
Identifiers:
SMILES:
COC(=O)c1cc(OC)ccn1
InChI:
InChI=1S/C8H9NO3/c1-11-6-3-4-9-7(5-6)8(10)12-2/h3-5H,1-2H3
Key Properties
Melting Point
47-49 °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 | 167.16 g/mol | CAS Common Chemistry |
| 167.16400000000002 g/mol | RDKit | |
| 167.058243148 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=NC=CC(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO3/c1-11-6-3-4-9-7(5-6)8(10)12-2/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OJDKENGKKYVJLY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 47-49 °C | CAS Common Chemistry |
| Name | 2-Pyridinecarboxylic acid, 4-methoxy-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 48.42 Ų | RDKit |
| LogP | 0.8767999999999999 | RDKit |
| Molar Refractivity | 42.128500000000024 | RDKit |
