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[2,2′-Biquinoline]-4,4′-Dicarboxylic Acid, Potassium Salt (1:2)
CAS: 63451-34-3 | C20H12K2N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
63451-34-3
Molecular Formula:
C20H12K2N2O4
Molecular Mass:
422.52 g/mol
Names and Synonyms:
[2,2′-Biquinoline]-4,4′-Dicarboxylic Acid, Potassium Salt (1:2)
[2,2′-Biquinoline]-4,4′-dicarboxylic acid, potassium salt (1:2)
[2,2′-Biquinoline]-4,4′-dicarboxylic acid, dipotassium salt
Dipotassium 2,2′-biquinoline-4,4′-dicarboxylate
Identifiers:
SMILES:
O=C(O)c1cc(-c2cc(C(=O)O)c3ccccc3n2)nc2ccccc12.[K].[K]
InChI:
InChI=1S/C20H12N2O4.2K/c23-19(24)13-9-17(21-15-7-3-1-5-11(13)15)18-10-14(20(25)26)12-6-2-4-8-16(12)22-18;;/h1-10H,(H,23,24)(H,25,26);;
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 | 422.52 g/mol | CAS Common Chemistry |
| 422.5220000000001 g/mol | RDKit | |
| 422.007120224 g/mol | RDKit | |
| Canonical SMILES | [K].O=C(O)C1=CC(=NC=2C=CC=CC21)C=3N=C4C=CC=CC4=C(C3)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C20H12N2O4.2K/c23-19(24)13-9-17(21-15-7-3-1-5-11(13)15)18-10-14(20(25)26)12-6-2-4-8-16(12)22-18;;/h1-10H,(H,23,24)(H,25,26);; | CAS Common Chemistry |
| InChI Key | InChIKey=HRNSKWTYGVQLDN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | [2,2′-Biquinoline]-4,4′-dicarboxylic acid, potassium salt (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 100.38 Ų | RDKit |
| LogP | 3.0848000000000013 | RDKit |
| Molar Refractivity | 107.90660000000004 | RDKit |
