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Molecule
5,7-Dichlorokynurenic Acid
CAS: 131123-76-7 · C10H5Cl2NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 131123-76-7
- Molecular Formula
- C10H5Cl2NO3
- Molecular Mass
- 258.06 g/mol
Identifiers
CAS Registry Number
131123-76-7
SMILES
O=C(O)c1cc(=O)c2c(Cl)cc(Cl)cc2[nH]1
InChI Key
BGKFPRIGXAVYNX-UHFFFAOYSA-N
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)
Names and Synonyms
- 5,7-Dichlorokynurenic Acid Systematic Name
- 2-Quinolinecarboxylic acid, 5,7-dichloro-4-hydroxy- Synonym
- Kynurenic acid, 5,7-dichloro- Synonym
- 5,7-Dichloro-4-hydroxy-2-quinolinecarboxylic acid Synonym
- 5,7-Dichlorokynurenic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 258.06 g/mol | CAS Common Chemistry |
| 258.05999999999995 g/mol | RDKit | |
| 258.054 g/mol | chempirical lib | |
| 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 |
| 66.37 Ų | chempirical lib | |
| LogP | 2.5331 | RDKit |
| Molar Refractivity | 61.54800000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 256.96464838 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 258.06 g/mol. Edit any field — others recompute live.
