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5-Ethyl-2,3-Pyridinedicarboxylic Acid
CAS: 102268-15-5 | C9H9NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
102268-15-5
Molecular Formula:
C9H9NO4
Molecular Mass:
195.17 g/mol
Names and Synonyms:
5-Ethyl-2,3-Pyridinedicarboxylic Acid
2,3-Pyridinedicarboxylic acid, 5-ethyl-
5-Ethyl-2,3-pyridinedicarboxylic acid
5-Ethylquinolinic acid
Identifiers:
SMILES:
CCc1cnc(C(=O)O)c(C(=O)O)c1
InChI:
InChI=1S/C9H9NO4/c1-2-5-3-6(8(11)12)7(9(13)14)10-4-5/h3-4H,2H2,1H3,(H,11,12)(H,13,14)
Key Properties
Melting Point
148-151 °C
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 | 195.17 g/mol | CAS Common Chemistry |
| 195.17399999999998 g/mol | RDKit | |
| 195.053157768 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=NC=C(C=C1C(=O)O)CC | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO4/c1-2-5-3-6(8(11)12)7(9(13)14)10-4-5/h3-4H,2H2,1H3,(H,11,12)(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=MTAVBTGOXNGCJR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 148-151 °C | CAS Common Chemistry |
| Name | 5-Ethyl-2,3-pyridinedicarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 87.49 Ų | RDKit |
| LogP | 1.0404 | RDKit |
| Molar Refractivity | 47.53360000000001 | RDKit |
