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2-(4-Methylphenyl)-4-Quinolinecarboxylic Acid
CAS: 20389-05-3 | C17H13NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20389-05-3
Molecular Formula:
C17H13NO2
Molecular Mass:
263.30 g/mol
Names and Synonyms:
2-(4-Methylphenyl)-4-Quinolinecarboxylic Acid
4-Quinolinecarboxylic acid, 2-(4-methylphenyl)-
Cinchoninic acid, 2-p-tolyl-
Cinchophen, 4′-methyl-
2-(4-Methylphenyl)-4-quinolinecarboxylic acid
2-(4-Methylphenyl)quinoline-4-carboxylic acid
2-(4′-Methylphenyl)quinoline-4-carboxylic acid
Identifiers:
SMILES:
Cc1ccc(-c2cc(C(=O)O)c3ccccc3n2)cc1
InChI:
InChI=1S/C17H13NO2/c1-11-6-8-12(9-7-11)16-10-14(17(19)20)13-4-2-3-5-15(13)18-16/h2-10H,1H3,(H,19,20)
Key Properties
Melting Point
211 °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 | 263.30 g/mol | CAS Common Chemistry |
| 263.296 g/mol | RDKit | |
| 263.094628656 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(=NC=2C=CC=CC21)C=3C=CC(=CC3)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H13NO2/c1-11-6-8-12(9-7-11)16-10-14(17(19)20)13-4-2-3-5-15(13)18-16/h2-10H,1H3,(H,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=CKOMAFAOCHXEQX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 211 °C | CAS Common Chemistry |
| Name | 2-(4-Methylphenyl)-4-quinolinecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 50.19 Ų | RDKit |
| LogP | 3.9084200000000013 | RDKit |
| Molar Refractivity | 78.87530000000004 | RDKit |
