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Molecule
3-Pyridinecarboxylic Acid, 6-Methoxy-, Methyl Ester
CAS: 26218-80-4 · C8H9NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 26218-80-4
- Molecular Formula
- C8H9NO3
- Molecular Mass
- 167.16 g/mol
Identifiers
CAS Registry Number
26218-80-4
SMILES
COC(=O)c1ccc(OC)nc1
InChI Key
OVLDWZNVBDRZNN-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO3/c1-11-7-4-3-6(5-9-7)8(10)12-2/h3-5H,1-2H3
Names and Synonyms
- 3-Pyridinecarboxylic Acid, 6-Methoxy-, Methyl Ester Synonym
- 3-Pyridinecarboxylic acid, 6-methoxy-, methyl ester Synonym
- Nicotinic acid, 6-methoxy-, methyl ester Synonym
- Methyl 6-Methoxynicotinate Synonym
- 6-Methoxynicotinic acid methyl ester Synonym
- Methyl 6-methoxypyridine-3-carboxylate Synonym
- Methyl 2-methoxypyridine-5-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.16 g/mol | CAS Common Chemistry |
| 167.164 g/mol | RDKit | |
| 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 |
| 47.89 Ų | chempirical lib | |
| LogP | 0.8768 | RDKit |
| Molar Refractivity | 42.128500000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 167.058243148 g/mol | RDKit |
| Boiling Point | 93 °C @ 3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 167.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9NO3.
