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Molecule
Kynurenic Acid
CAS: 492-27-3 · C10H7NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 492-27-3
- Molecular Formula
- C10H7NO3
- Molecular Mass
- 189.17 g/mol
Identifiers
CAS Registry Number
492-27-3
SMILES
O=C(O)c1cc(=O)c2ccccc2[nH]1
InChI Key
HCZHHEIFKROPDY-UHFFFAOYSA-N
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)
Names and Synonyms
- Kynurenic Acid Common Name
- 2-Quinolinecarboxylic acid, 4-hydroxy- Synonym
- NSC 58973 Synonym
- Quinaldic acid, 4-hydroxy- Synonym
- 4-Hydroxy-2-quinolinecarboxylic acid Synonym
- 4-Hydroxyquinaldic acid Synonym
- 4-Hydroxyquinoline-2-carboxylic acid Synonym
- Kynurenic acid Synonym
- Quinurenic acid Synonym
- 4-Hydroxyquinaldinic acid Synonym
- 2-Carboxy-4-hydroxyquinoline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.17 g/mol | CAS Common Chemistry |
| 189.17000000000002 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 |
| 66.37 Ų | chempirical lib | |
| LogP | 1.2262999999999997 | RDKit |
| 1.2263 | RDKit | |
| Molar Refractivity | 51.52800000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 189.042593084 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| 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 = 189.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H7NO3.
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2H-Isoindole-2-acetaldehyde, 1,3-dihydro-1,3-dioxo-
CAS 2913-97-5
8-Hydroxyquinoline-2-Carboxylic Acid
CAS 1571-30-8
3-Quinolinecarboxylic acid, 1,4-dihydro-4-oxo-
CAS 13721-01-2
2-Propenoic acid, 2-cyano-3-(3-hydroxyphenyl)-
CAS 54673-07-3
