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Kynurenic Acid
CAS: 492-27-3 | C10H7NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
492-27-3
Molecular Formula:
C10H7NO3
Molecular Mass:
189.17 g/mol
Names and Synonyms:
Kynurenic Acid
2-Quinolinecarboxylic acid, 4-hydroxy-
NSC 58973
Quinaldic acid, 4-hydroxy-
4-Hydroxy-2-quinolinecarboxylic acid
4-Hydroxyquinaldic acid
4-Hydroxyquinoline-2-carboxylic acid
Kynurenic acid
Quinurenic acid
4-Hydroxyquinaldinic acid
2-Carboxy-4-hydroxyquinoline
Identifiers:
SMILES:
O=C(O)c1cc(=O)c2ccccc2[nH]1
InChI:
InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
Key Properties
Melting Point
282.5 °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 | 189.17 g/mol | CAS Common Chemistry |
| 189.17000000000002 g/mol | RDKit | |
| 189.042593084 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Kynurenic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1=NC=2C=CC=CC2C(O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=HCZHHEIFKROPDY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 282.5 °C | CAS Common Chemistry |
| Name | Kynurenic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 70.16 Ų | RDKit |
| LogP | 1.2262999999999997 | RDKit |
| Molar Refractivity | 51.52800000000001 | RDKit |
