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3-Hydroxy-2-Methyl-4-Quinolinecarboxylic Acid
CAS: 117-57-7 | C11H9NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
117-57-7
Molecular Formula:
C11H9NO3
Molecular Mass:
203.20 g/mol
Names and Synonyms:
3-Hydroxy-2-Methyl-4-Quinolinecarboxylic Acid
4-Quinolinecarboxylic acid, 3-hydroxy-2-methyl-
Cinchoninic acid, 3-hydroxy-2-methyl-
3-Hydroxy-2-methyl-4-quinolinecarboxylic acid
2-Methyl-3-hydroxyquinoline-4-carboxylic acid
3-Hydroxy-2-methylcinchoninic acid
3-Hydroxy-4-quinaldinecarboxylic acid
3-Hydroxy-4-carboxyquinaldine
2-Methyl-3-hydroxy-4-carboxyquinoline
4-Carboxy-3-hydroxy-2-methylquinoline
2-Methyl-3-hydroxyquinoline-4-formic acid
Identifiers:
SMILES:
Cc1nc2ccccc2c(C(=O)O)c1O
InChI:
InChI=1S/C11H9NO3/c1-6-10(13)9(11(14)15)7-4-2-3-5-8(7)12-6/h2-5,13H,1H3,(H,14,15)
Key Properties
Melting Point
229-230 °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 | 203.20 g/mol | CAS Common Chemistry |
| 203.19699999999995 g/mol | RDKit | |
| 203.058243148 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=C(O)C(=NC=2C=CC=CC21)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H9NO3/c1-6-10(13)9(11(14)15)7-4-2-3-5-8(7)12-6/h2-5,13H,1H3,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=RVGATDHHYVSTQG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 229-230 °C (decomp) | CAS Common Chemistry |
| Name | 3-Hydroxy-2-methyl-4-quinolinecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 1.9470199999999998 | RDKit |
| Molar Refractivity | 55.10410000000002 | RDKit |
