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Molecule
2-Pyridinecarboxylic Acid, 6-Methyl-, Methyl Ester
CAS: 13602-11-4 · C8H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13602-11-4
- Molecular Formula
- C8H9NO2
- Molecular Mass
- 151.17 g/mol
Identifiers
CAS Registry Number
13602-11-4
SMILES
COC(=O)c1cccc(C)n1
InChI Key
CYWIZMOZBTXFIL-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO2/c1-6-4-3-5-7(9-6)8(10)11-2/h3-5H,1-2H3
Names and Synonyms
- 2-Pyridinecarboxylic Acid, 6-Methyl-, Methyl Ester Systematic Name
- 2-Pyridinecarboxylic acid, 6-methyl-, methyl ester Synonym
- 6-Methylpyridine-2-carboxylic acid methyl ester Synonym
- NSC 109151 Synonym
- 6-Methylpyridin-2-carboxylic acid methyl ester Synonym
- 2-Methyl-6-methoxycarbonylpyridine Synonym
- Picolinic acid, 6-methyl-, methyl ester Synonym
- Methyl 6-methyl-2-pyridinecarboxylate Synonym
- Methyl 6-methylpicolinate Synonym
- 6-Methylpicolinic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.17 g/mol | CAS Common Chemistry |
| 151.165 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C=1N=C(C=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO2/c1-6-4-3-5-7(9-6)8(10)11-2/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CYWIZMOZBTXFIL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Pyridinecarboxylic acid, 6-methyl-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 39.19 Ų | RDKit |
| 38.66 Ų | chempirical lib | |
| LogP | 1.17662 | RDKit |
| 1.1766 | RDKit | |
| Molar Refractivity | 40.31350000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 151.063328528 g/mol | RDKit |
| Boiling Point | 96-97 °C @ 4 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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40
20
0 ppm
| 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 = 151.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9NO2.
