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Molecule
7-Chlorokynurenic Acid
CAS: 18000-24-3 · C10H6ClNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18000-24-3
- Molecular Formula
- C10H6ClNO3
- Molecular Mass
- 223.61 g/mol
Identifiers
CAS Registry Number
18000-24-3
SMILES
O=C(O)c1cc(=O)c2ccc(Cl)cc2[nH]1
InChI Key
UAWVRVFHMOSAPU-UHFFFAOYSA-N
InChI
InChI=1S/C10H6ClNO3/c11-5-1-2-6-7(3-5)12-8(10(14)15)4-9(6)13/h1-4H,(H,12,13)(H,14,15)
Names and Synonyms
- 7-Chlorokynurenic Acid Synonym
- 2-Quinolinecarboxylic acid, 7-chloro-4-hydroxy- Synonym
- Quinaldic acid, 7-chloro-4-hydroxy- Synonym
- Kynurenic acid, 7-chloro- Synonym
- 7-Chloro-4-hydroxy-2-quinolinecarboxylic acid Synonym
- 7-Chlorokynurenic acid Synonym
- 7-Chloro-4-hydroxyquinaldic acid Synonym
- 7-Chloroquinurenic acid Synonym
- NSC 149792 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 223.61 g/mol | CAS Common Chemistry |
| 223.615 g/mol | RDKit | |
| 223.612 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/7-Chlorokynurenic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=1N=C2C=C(Cl)C=CC2=C(O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H6ClNO3/c11-5-1-2-6-7(3-5)12-8(10(14)15)4-9(6)13/h1-4H,(H,12,13)(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=UAWVRVFHMOSAPU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 277-278 °C (decomp) | CAS Common Chemistry |
| Name | 7-Chlorokynurenic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 1.8797 | RDKit |
| Molar Refractivity | 56.53800000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 223.003620732 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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2
1
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|---|
200 ppm
180
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140
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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 = 223.61 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H6ClNO3.
