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2-Pyridinecarboxylic Acid, Methyl Ester
CAS: 2459-07-6 | C7H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2459-07-6
Molecular Formula:
C7H7NO2
Molecular Weight:
137.13799999999998 g/mol
Names and Synonyms:
2-Pyridinecarboxylic Acid, Methyl Ester
2-Pyridinecarboxylic acid, methyl ester
Picolinic acid, methyl ester
Methyl picolinate
Methyl 2-pyridinecarboxylate
2-Carbomethoxypyridine
2-(Methoxycarbonyl)pyridine
NSC 1459
2-Picolinic acid methyl ester
Identifiers:
SMILES:
COC(=O)c1ccccn1
InChI:
InChI=1S/C7H7NO2/c1-10-7(9)6-4-2-3-5-8-6/h2-5H,1H3
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 |
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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
Physical Properties
Property | Value | Source |
---|---|---|
molecular_mass | 137.14 g/mol | Legacy Database |
cas-boiling-point | 112 °C @ Press: 13 Torr None | Legacy Database |
cas-canonical-smile | O=C(OC)C1=NC=CC=C1 None | Legacy Database |
cas-inchi | InChI=1S/C7H7NO2/c1-10-7(9)6-4-2-3-5-8-6/h2-5H,1H3 None | Legacy Database |
cas-inchi-key | InChIKey=NMMIHXMBOZYNET-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | 18.7 °C None | Legacy Database |
cas-name | 2-Pyridinecarboxylic acid, methyl ester None | Legacy Database |
LogP | 0.8681999999999999 | RDKit |
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 137.13799999999998 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 137.047678464 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 10 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 3 count | RDKit |
Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 1 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 1 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 39.19 Ų | RDKit |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 35.5765 | RDKit |