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Xanthurenic Acid
CAS: 59-00-7 | C10H7NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
59-00-7
Molecular Formula:
C10H7NO4
Molecular Mass:
205.17 g/mol
Names and Synonyms:
Xanthurenic Acid
2-Quinolinecarboxylic acid, 4,8-dihydroxy-
Quinaldic acid, 4,8-dihydroxy-
4,8-Dihydroxy-2-quinolinecarboxylic acid
4,8-Dihydroxyquinaldic acid
Xanthurenic acid
Xanthuric acid
8-Hydroxykynurenic acid
NSC 401570
Identifiers:
SMILES:
O=C(O)c1cc(O)c2cccc(O)c2n1
InChI:
InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15)
Key Properties
Melting Point
289 °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 | 205.17 g/mol | CAS Common Chemistry |
| 205.16899999999998 g/mol | RDKit | |
| 205.037507704 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Xanthurenic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=1N=C2C(O)=CC=CC2=C(O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=FBZONXHGGPHHIY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 289 °C | CAS Common Chemistry |
| Name | Xanthurenic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 90.65 Ų | RDKit |
| LogP | 1.3441999999999998 | RDKit |
| Molar Refractivity | 52.031900000000014 | RDKit |
