Back to Search
Bicinchoninic Acid
CAS: 1245-13-2 | C20H12N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1245-13-2
Molecular Formula:
C20H12N2O4
Molecular Mass:
344.33 g/mol
Names and Synonyms:
Bicinchoninic Acid
[2,2′-Biquinoline]-4,4′-dicarboxylic acid
2,2′-Bicinchoninic acid
2,2′-Dicinchoninic acid
Bicinchoninic acid
4,4′-Dicarboxy-2,2′-biquinoline
NSC 133815
(2,2′)Biquinolinyl-4,4′-dicarboxylic acid
2-(4-Carboxyquinolin-2-yl)quinoline-4-carboxylic acid
Identifiers:
SMILES:
O=C(O)c1cc(-c2cc(C(=O)O)c3ccccc3n2)nc2ccccc12
InChI:
InChI=1S/C20H12N2O4/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)
Key Properties
Melting Point
352 °C (decomp)
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 | 344.33 g/mol | CAS Common Chemistry |
| 344.3260000000001 g/mol | RDKit | |
| 344.079706864 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Bicinchoninic_acid | CAS Common Chemistry |
| Canonical SMILES | 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/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=AFYNADDZULBEJA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 352 °C (decomp) | CAS Common Chemistry |
| Name | Bicinchoninic acid | CAS Common Chemistry |
| Heavy Atom Count | 26 | 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 | 3.846400000000002 | RDKit |
| Molar Refractivity | 96.39860000000003 | RDKit |
