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5,7-Dichlorokynurenic Acid
CAS: 131123-76-7 | C10H5Cl2NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
131123-76-7
Molecular Formula:
C10H5Cl2NO3
Molecular Mass:
258.06 g/mol
Names and Synonyms:
5,7-Dichlorokynurenic Acid
2-Quinolinecarboxylic acid, 5,7-dichloro-4-hydroxy-
Kynurenic acid, 5,7-dichloro-
5,7-Dichloro-4-hydroxy-2-quinolinecarboxylic acid
5,7-Dichlorokynurenic acid
Identifiers:
SMILES:
O=C(O)c1cc(=O)c2c(Cl)cc(Cl)cc2[nH]1
InChI:
InChI=1S/C10H5Cl2NO3/c11-4-1-5(12)9-6(2-4)13-7(10(15)16)3-8(9)14/h1-3H,(H,13,14)(H,15,16)
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 | 258.06 g/mol | CAS Common Chemistry |
| 258.05999999999995 g/mol | RDKit | |
| 256.96464838 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/5,7-Dichlorokynurenic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=1N=C2C=C(Cl)C=C(Cl)C2=C(O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H5Cl2NO3/c11-4-1-5(12)9-6(2-4)13-7(10(15)16)3-8(9)14/h1-3H,(H,13,14)(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=BGKFPRIGXAVYNX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5,7-Dichlorokynurenic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 2.5331 | RDKit |
| Molar Refractivity | 61.54800000000001 | RDKit |
