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[2,2′-Bipyridine]-5,5′-Dicarboxylic Acid
CAS: 1802-30-8 | C12H8N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1802-30-8
Molecular Formula:
C12H8N2O4
Molecular Mass:
244.21 g/mol
Names and Synonyms:
[2,2′-Bipyridine]-5,5′-Dicarboxylic Acid
[2,2′-Bipyridine]-5,5′-dicarboxylic acid
6,6′-Binicotinic acid
5,5′-Dicarboxy-2,2′-bipyridine
2,2′-Bipyridyl-5,5′-dicarboxylic acid
5,5′-Dicarboxy-2,2′-bipyridyl
Identifiers:
SMILES:
O=C(O)c1ccc(-c2ccc(C(=O)O)cn2)nc1
InChI:
InChI=1S/C12H8N2O4/c15-11(16)7-1-3-9(13-5-7)10-4-2-8(6-14-10)12(17)18/h1-6H,(H,15,16)(H,17,18)
Key Properties
Melting Point
>360 °C
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 | 244.21 g/mol | CAS Common Chemistry |
| 244.206 g/mol | RDKit | |
| 244.048406736 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CN=C(C=C1)C=2N=CC(=CC2)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C12H8N2O4/c15-11(16)7-1-3-9(13-5-7)10-4-2-8(6-14-10)12(17)18/h1-6H,(H,15,16)(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=KVQMUHHSWICEIH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >360 °C | CAS Common Chemistry |
| Name | [2,2′-Bipyridine]-5,5′-dicarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 100.38 Ų | RDKit |
| LogP | 1.54 | RDKit |
| Molar Refractivity | 61.38660000000001 | RDKit |
