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Molecule
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
Identifiers
CAS Registry Number
30766-12-2
SMILES
COC(=O)c1ccc(O)cn1
InChI Key
YYAYXDDHGPXWTA-UHFFFAOYSA-N
InChI
InChI=1S/C7H7NO3/c1-11-7(10)6-3-2-5(9)4-8-6/h2-4,9H,1H3
Names and Synonyms
- 2-Pyridinecarboxylic Acid, 5-Hydroxy-, Methyl Ester Synonym
- 2-Pyridinecarboxylic acid, 5-hydroxy-, methyl ester Synonym
- Picolinic acid, 5-hydroxy-, methyl ester Synonym
- Methyl 5-hydroxy-2-pyridinecarboxylate Synonym
- 5-Hydroxy-2-pyridinecarboxylic acid methyl ester Synonym
- 6-Methoxycarbonylpyridin-3-ol Synonym
- Methyl 5-hydroxypicolinate Synonym
- 5-Hydroxypicolinic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 153.14 g/mol | CAS Common Chemistry |
| 153.137 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 |
| 58.89 Ų | chempirical lib | |
| LogP | 0.5737999999999999 | RDKit |
| 0.5738 | RDKit | |
| Molar Refractivity | 37.24130000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 153.042593084 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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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 = 153.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7NO3.
