Back to Search
Chelidamic Acid
CAS: 138-60-3 | C7H5NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
138-60-3
Molecular Formula:
C7H5NO5
Molecular Mass:
183.12 g/mol
Names and Synonyms:
Chelidamic Acid
2,6-Pyridinedicarboxylic acid, 1,4-dihydro-4-oxo-
Chelidamic acid
1,4-Dihydro-4-oxo-2,6-pyridinedicarboxylic acid
NSC 3983
4-Oxo-1,4-dihydropyridine-2,6-dicarboxylic acid
Identifiers:
SMILES:
O=C(O)c1cc(=O)cc(C(=O)O)[nH]1
InChI:
InChI=1S/C7H5NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h1-2H,(H,8,9)(H,10,11)(H,12,13)
Key Properties
Melting Point
248 °C (decomp)
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 | 183.12 g/mol | CAS Common Chemistry |
| 183.119 g/mol | RDKit | |
| 183.01677226 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(NC(=C1)C(=O)O)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C7H5NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h1-2H,(H,8,9)(H,10,11)(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=XTLJJHGQACAZMS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 248 °C (decomp) | CAS Common Chemistry |
| Name | Chelidamic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 107.46000000000001 Ų | RDKit |
| LogP | -0.2286999999999999 | RDKit |
| Molar Refractivity | 40.9813 | RDKit |
