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Ataluren
CAS: 775304-57-9 | C15H9FN2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
775304-57-9
Molecular Formula:
C15H9FN2O3
Molecular Mass:
284.25 g/mol
Names and Synonyms:
Ataluren
Benzoic acid, 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-
3-[5-(2-Fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
PTC 124
Ataluren
PCT 124
Translarna
Identifiers:
SMILES:
O=C(O)c1cccc(-c2noc(-c3ccccc3F)n2)c1
InChI:
InChI=1S/C15H9FN2O3/c16-12-7-2-1-6-11(12)14-17-13(18-21-14)9-4-3-5-10(8-9)15(19)20/h1-8H,(H,19,20)
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 | 284.25 g/mol | CAS Common Chemistry |
| 284.246 g/mol | RDKit | |
| 284.05972036800006 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=CC(=C1)C2=NOC(=N2)C=3C=CC=CC3F | CAS Common Chemistry |
| InChI | InChI=1S/C15H9FN2O3/c16-12-7-2-1-6-11(12)14-17-13(18-21-14)9-4-3-5-10(8-9)15(19)20/h1-8H,(H,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=OOUGLTULBSNHNF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ataluren | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 76.22 Ų | RDKit |
| LogP | 3.240900000000001 | RDKit |
| Molar Refractivity | 72.08730000000001 | RDKit |
