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Molecule
Xanthurenic Acid
CAS: 59-00-7 · C10H7NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 59-00-7
- Molecular Formula
- C10H7NO4
- Molecular Mass
- 205.17 g/mol
Identifiers
CAS Registry Number
59-00-7
SMILES
O=C(O)c1cc(O)c2cccc(O)c2n1
InChI Key
FBZONXHGGPHHIY-UHFFFAOYSA-N
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)
Names and Synonyms
- Xanthurenic Acid Common Name
- 2-Quinolinecarboxylic acid, 4,8-dihydroxy- Synonym
- Quinaldic acid, 4,8-dihydroxy- Synonym
- 4,8-Dihydroxy-2-quinolinecarboxylic acid Synonym
- 4,8-Dihydroxyquinaldic acid Synonym
- Xanthurenic acid Synonym
- Xanthuric acid Synonym
- 8-Hydroxykynurenic acid Synonym
- NSC 401570 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 205.17 g/mol | CAS Common Chemistry |
| 205.16899999999998 g/mol | RDKit | |
| 205.169 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 |
| 90.12 Ų | chempirical lib | |
| LogP | 1.3441999999999998 | RDKit |
| 1.3442 | RDKit | |
| Molar Refractivity | 52.031900000000014 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 205.037507704 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 205.17 g/mol. Edit any field — others recompute live.
