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7-Chlorokynurenic Acid
CAS: 18000-24-3 | C10H6ClNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18000-24-3
Molecular Formula:
C10H6ClNO3
Molecular Mass:
223.61 g/mol
Names and Synonyms:
7-Chlorokynurenic Acid
2-Quinolinecarboxylic acid, 7-chloro-4-hydroxy-
Quinaldic acid, 7-chloro-4-hydroxy-
Kynurenic acid, 7-chloro-
7-Chloro-4-hydroxy-2-quinolinecarboxylic acid
7-Chlorokynurenic acid
7-Chloro-4-hydroxyquinaldic acid
7-Chloroquinurenic acid
NSC 149792
Identifiers:
SMILES:
O=C(O)c1cc(=O)c2ccc(Cl)cc2[nH]1
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)
Key Properties
Melting Point
277-278 °C (decomp)
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 | 223.61 g/mol | CAS Common Chemistry |
| 223.615 g/mol | RDKit | |
| 223.003620732 g/mol | RDKit | |
| 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 |
| LogP | 1.8797 | RDKit |
| Molar Refractivity | 56.53800000000002 | RDKit |
