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2-Pyridinecarboxylic Acid, 5-Hydroxy-, Methyl Ester
CAS: 30766-12-2 | C7H7NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
30766-12-2
Molecular Formula:
C7H7NO3
Molecular Mass:
153.14 g/mol
Names and Synonyms:
2-Pyridinecarboxylic Acid, 5-Hydroxy-, Methyl Ester
2-Pyridinecarboxylic acid, 5-hydroxy-, methyl ester
Picolinic acid, 5-hydroxy-, methyl ester
Methyl 5-hydroxy-2-pyridinecarboxylate
5-Hydroxy-2-pyridinecarboxylic acid methyl ester
6-Methoxycarbonylpyridin-3-ol
Methyl 5-hydroxypicolinate
5-Hydroxypicolinic acid methyl ester
Identifiers:
SMILES:
COC(=O)c1ccc(O)cn1
InChI:
InChI=1S/C7H7NO3/c1-11-7(10)6-3-2-5(9)4-8-6/h2-4,9H,1H3
Key Properties
Melting Point
71.5-73.0 °C @ Solvent: Chloroform
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 | 153.14 g/mol | CAS Common Chemistry |
| 153.137 g/mol | RDKit | |
| 153.042593084 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=NC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7NO3/c1-11-7(10)6-3-2-5(9)4-8-6/h2-4,9H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YYAYXDDHGPXWTA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 71.5-73.0 °C @ Solvent: Chloroform | CAS Common Chemistry |
| Name | 2-Pyridinecarboxylic acid, 5-hydroxy-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 59.42 Ų | RDKit |
| LogP | 0.5737999999999999 | RDKit |
| Molar Refractivity | 37.24130000000001 | RDKit |
