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3-Pyridinecarboxylic Acid, 6-Methoxy-, Methyl Ester
CAS: 26218-80-4 | C8H9NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
26218-80-4
Molecular Formula:
C8H9NO3
Molecular Mass:
167.16 g/mol
Names and Synonyms:
3-Pyridinecarboxylic Acid, 6-Methoxy-, Methyl Ester
3-Pyridinecarboxylic acid, 6-methoxy-, methyl ester
Nicotinic acid, 6-methoxy-, methyl ester
Methyl 6-Methoxynicotinate
6-Methoxynicotinic acid methyl ester
Methyl 6-methoxypyridine-3-carboxylate
Methyl 2-methoxypyridine-5-carboxylate
Identifiers:
SMILES:
COC(=O)c1ccc(OC)nc1
InChI:
InChI=1S/C8H9NO3/c1-11-7-4-3-6(5-9-7)8(10)12-2/h3-5H,1-2H3
Key Properties
Boiling Point
93 °C @ Press: 3 Torr
CAS Common Chemistry
Melting Point
48-49 °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 |
| 167.164 g/mol | RDKit | |
| 167.058243148 g/mol | RDKit | |
| Boiling Point | 93 °C @ Press: 3 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C1=CN=C(OC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO3/c1-11-7-4-3-6(5-9-7)8(10)12-2/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OVLDWZNVBDRZNN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 48-49 °C | CAS Common Chemistry |
| Name | 3-Pyridinecarboxylic acid, 6-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 | 0.8768 | RDKit |
| Molar Refractivity | 42.128500000000024 | RDKit |
