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Quinolinic Acid
CAS: 89-00-9 | C7H5NO4
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
89-00-9
Molecular Formula:
C7H5NO4
Molecular Mass:
167.12 g/mol
Names and Synonyms:
Quinolinic Acid
2,3-Pyridinedicarboxylic acid
Quinolinic acid
NSC 13127
NSC 18836
NSC 403247
Identifiers:
SMILES:
O=C(O)c1cccnc1C(=O)O
InChI:
InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)
Key Properties
Melting Point
228.5 °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 | 167.12 g/mol | CAS Common Chemistry |
| 167.11999999999998 g/mol | RDKit | |
| 167.02185764 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Quinolinic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1=NC=CC=C1C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=GJAWHXHKYYXBSV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 228.5 °C | CAS Common Chemistry |
| Name | Quinolinic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 87.49 Ų | RDKit |
| LogP | 0.478 | RDKit |
| Molar Refractivity | 38.1556 | RDKit |
