Back to Search
Molecule
[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
Identifiers
CAS Registry Number
63451-34-3
SMILES
O=C(O)c1cc(-c2cc(C(=O)O)c3ccccc3n2)nc2ccccc12.[K].[K]
InChI Key
HRNSKWTYGVQLDN-UHFFFAOYSA-N
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);;
Names and Synonyms
- [2,2′-Biquinoline]-4,4′-Dicarboxylic Acid, Potassium Salt (1:2) Systematic Name
- [2,2′-Biquinoline]-4,4′-dicarboxylic acid, potassium salt (1:2) Synonym
- [2,2′-Biquinoline]-4,4′-dicarboxylic acid, dipotassium salt Synonym
- Dipotassium 2,2′-biquinoline-4,4′-dicarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 422.52 g/mol | CAS Common Chemistry |
| 422.5220000000001 g/mol | RDKit | |
| 422.522 g/mol | RDKit | |
| 424.538 g/mol | chempirical lib | |
| 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 |
| 99.32 Ų | chempirical lib | |
| LogP | 3.0848000000000013 | RDKit |
| 3.0848 | RDKit | |
| Molar Refractivity | 107.90660000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 422.007120224 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 422.52 g/mol. Edit any field — others recompute live.
