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2-Hydroxycinchoninic Acid
CAS: 15733-89-8 | C10H7NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15733-89-8
Molecular Formula:
C10H7NO3
Molecular Mass:
189.17 g/mol
Names and Synonyms:
2-Hydroxycinchoninic Acid
4-Quinolinecarboxylic acid, 1,2-dihydro-2-oxo-
Cinchoninic acid, 2-hydroxy-
1,2-Dihydro-2-oxo-4-quinolinecarboxylic acid
2-Hydroxy-4-quinolinecarboxylic acid
2-Hydroxycinchoninic acid
4-Carboxycarbostyril
NSC 3564
2-Hydroxyquinoline-4-carboxylic acid
2-Oxo-1,2-dihydroquinoline-4-carboxylic acid
2-Hydroxy-4-carboxyquinoline
2-Oxo-1H-quinoline-4-carboxylic acid
Identifiers:
SMILES:
O=C(O)c1cc(O)nc2ccccc12
InChI:
InChI=1S/C10H7NO3/c12-9-5-7(10(13)14)6-3-1-2-4-8(6)11-9/h1-5H,(H,11,12)(H,13,14)
Key Properties
Melting Point
343 °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 | 189.17 g/mol | CAS Common Chemistry |
| 189.17000000000002 g/mol | RDKit | |
| 189.042593084 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(=O)NC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C10H7NO3/c12-9-5-7(10(13)14)6-3-1-2-4-8(6)11-9/h1-5H,(H,11,12)(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=MFSHNFBQNVGXJX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 343 °C | CAS Common Chemistry |
| Name | 2-Hydroxycinchoninic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 70.42 Ų | RDKit |
| LogP | 1.6385999999999998 | RDKit |
| Molar Refractivity | 50.36710000000001 | RDKit |
