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Molecule
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
Identifiers
CAS Registry Number
1245-13-2
SMILES
O=C(O)c1cc(-c2cc(C(=O)O)c3ccccc3n2)nc2ccccc12
InChI Key
AFYNADDZULBEJA-UHFFFAOYSA-N
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)
Names and Synonyms
- Bicinchoninic Acid Common Name
- [2,2′-Biquinoline]-4,4′-dicarboxylic acid Synonym
- 2,2′-Bicinchoninic acid Synonym
- 2,2′-Dicinchoninic acid Synonym
- Bicinchoninic acid Synonym
- 4,4′-Dicarboxy-2,2′-biquinoline Synonym
- NSC 133815 Synonym
- (2,2′)Biquinolinyl-4,4′-dicarboxylic acid Synonym
- 2-(4-Carboxyquinolin-2-yl)quinoline-4-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 344.33 g/mol | CAS Common Chemistry |
| 344.3260000000001 g/mol | RDKit | |
| 344.326 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 |
| 99.32 Ų | chempirical lib | |
| LogP | 3.846400000000002 | RDKit |
| 3.8464 | RDKit | |
| Molar Refractivity | 96.39860000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 344.079706864 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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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
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MW = 344.33 g/mol. Edit any field — others recompute live.
