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Molecule
2-Pyridinecarboxylic Acid, 4-Methoxy-, Methyl Ester
CAS: 29681-43-4 · C8H9NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 29681-43-4
- Molecular Formula
- C8H9NO3
- Molecular Mass
- 167.16 g/mol
Identifiers
CAS Registry Number
29681-43-4
SMILES
COC(=O)c1cc(OC)ccn1
InChI Key
OJDKENGKKYVJLY-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO3/c1-11-6-3-4-9-7(5-6)8(10)12-2/h3-5H,1-2H3
Names and Synonyms
- 2-Pyridinecarboxylic Acid, 4-Methoxy-, Methyl Ester Synonym
- 2-Pyridinecarboxylic acid, 4-methoxy-, methyl ester Synonym
- Picolinic acid, 4-methoxy-, methyl ester Synonym
- Methyl 4-methoxypicolinate Synonym
- Methyl 4-methoxypyridine-2-carboxylate Synonym
- Methyl 4-(methyloxy)-2-pyridinecarboxylate Synonym
- 4-Methoxypyridine-2-carboxylic acid methyl ester Synonym
- Methyl 4-methoxy-2-picolinate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.16 g/mol | CAS Common Chemistry |
| 167.16400000000002 g/mol | RDKit | |
| 167.164 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 |
| 47.89 Ų | chempirical lib | |
| LogP | 0.8767999999999999 | RDKit |
| 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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.
