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Riluzole
CAS: 1744-22-5 | C8H5F3N2OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1744-22-5
Molecular Formula:
C8H5F3N2OS
Molecular Mass:
234.20 g/mol
Names and Synonyms:
Riluzole
2-Benzothiazolamine, 6-(trifluoromethoxy)-
Benzothiazole, 2-amino-6-(trifluoromethoxy)-
6-(Trifluoromethoxy)-2-benzothiazolamine
2-Amino-6-(trifluoromethoxy)benzothiazole
PK 26124
Riluzole
RP 54274
6-(Trifluoromethoxy)-2-aminobenzothiazole
Rilutek
6-(Trifluoromethoxy)-1,3-benzothiazol-2-ylamine
6-Trifluoromethoxybenzothiazol-2-ylamine
6-(Trifluoromethoxy)-1,3-benzothiazol-2-amine
6-Trifluoromethoxybenzo[d]thiazol-2-amine
Rilutor
BHV 0233
Identifiers:
SMILES:
N=c1[nH]c2ccc(OC(F)(F)F)cc2s1
InChI:
InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13)
Key Properties
Melting Point
117-119 °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 | 234.20 g/mol | CAS Common Chemistry |
| 234.20199999999997 g/mol | RDKit | |
| 234.00746844 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)OC=1C=CC=2N=C(SC2C1)N | CAS Common Chemistry |
| InChI | InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=FTALBRSUTCGOEG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 117-119 °C | CAS Common Chemistry |
| Name | Riluzole | 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 | 48.870000000000005 Ų | RDKit |
| LogP | 2.60747 | RDKit |
| Molar Refractivity | 48.71340000000001 | RDKit |
