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| CAS No.: | 1744-22-5 |
|---|---|
| Name: | Riluzole |
| Molecular Structure: | |
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|
|
| Formula: | C8H5F3N2OS |
| Molecular Weight: | 234.202 |
| Synonyms: | Benzothiazole,2-amino-6-(trifluoromethoxy)- (7CI,8CI);6-(Trifluoromethoxy)-1,3-benzothiazol-2-amine;6-(Trifluoromethoxy)-2-aminobenzothiazole;6-Trifluoromethoxybenzothiazol-2-ylamine;PK 26124;RP 54274;Rilutek; |
| EINECS: | 605-724-6 |
| Density: | 1.572 g/cm3 |
| Melting Point: | 116-118 °C |
| Boiling Point: | 296.3 °C at 760 mmHg |
| Flash Point: | 133 °C |
| Solubility: | DMSO: ≥25 mg/mL |
| Appearance: | white crystalline solid |
| Hazard Symbols: |
 T, Xi
|
| Risk Codes: | 25 |
| Safety: | 45 |
| Transport Information: | UN 2811 6.1/PG 3 |
| PSA: | 76.38000 |
| LogP: | 3.35830 |
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| Conditions | Yield |
|---|---|
| With bromine; acetic acid at 0 - 20℃; for 16h; Inert atmosphere; | 95% |
| Stage #1: 4-(trifluoromethoxy)aniline; potassium thioacyanate In acetic acid at 20℃; for 0.333333h; Stage #2: With bromine In acetic acid at 20℃; | 94% |
| Stage #1: 4-(trifluoromethoxy)aniline; potassium thioacyanate With acetic acid for 0.166667h; Stage #2: With bromine | 86% |
| Conditions | Yield |
|---|---|
| With benzyltrimethylazanium tribroman-2-uide In acetonitrile at 20℃; for 24h; | 80% |
| With benzyltrimethylazanium tribroman-2-uide In acetonitrile at 20℃; for 24h; | 80% |
| With benzyltrimethylazanium tribroman-2-uide In acetonitrile | 80% |
| Conditions | Yield |
|---|---|
| With benzyltrimethylazanium tribroman-2-uide In dichloromethane at 20℃; for 18h; | 74% |
- 1744-22-5
Riluzole
- 131395-13-6
2-amino-4-nitro-6-trifluoromethoxy-benzothiazole
- 131395-12-5
2-amino-5-nitro-6-trifluoromethoxy-benzothiazole
- 1744-22-5
Riluzole
| Conditions | Yield |
|---|---|
| In water |
- 133840-98-9
2-hydrazinyl-6-(trifluoromethoxy)benzo[d]thiazole
- 1744-22-5
Riluzole
| Conditions | Yield |
|---|---|
| With bromine; acetic acid at 10 - 27℃; for 6.83333h; |
- 1606922-37-5
C10H8F3N3O2S*ClH
- 1744-22-5
Riluzole
| Conditions | Yield |
|---|---|
| With blood peptidase |
- 1744-22-5
Riluzole
| Conditions | Yield |
|---|---|
| With blood peptidase |
- 1744-22-5
Riluzole
| Conditions | Yield |
|---|---|
| With blood peptidase |
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Specification
The Riluzole is an organic compound with the formula C8H5F3N2OS. The IUPAC name of this chemical is 6-(trifluoromethoxy)-1,3-benzothiazol-2-amine. With the CAS registry number 1744-22-5, it is also named as 2-Amino-6-trifluoromethoxybenzothiazole. The product's categories are Neuroprotective; Inhibitors; Intermediates & Fine Chemicals; Pharmaceuticals; GABA/Glycine Receptor; Glutamate. Besides, it may have clinical use in mood and anxiety disorders. It has been shown to have antidepressant properties in the treatment of refractory depression and as an anxiolytic in obsessive-compulsive disorder and in GAD.
Physical properties about Riluzole are: (1)ACD/LogP: 2.84; (2)ACD/LogD (pH 5.5): 2.84; (3)ACD/LogD (pH 7.4): 2.84; (4)ACD/BCF (pH 5.5): 84.23; (5)ACD/BCF (pH 7.4): 85.18; (6)ACD/KOC (pH 5.5): 828.83; (7)ACD/KOC (pH 7.4): 838.14; (8)#H bond acceptors: 3; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 53.6 Å2; (12)Index of Refraction: 1.614; (13)Molar Refractivity: 51.94 cm3; (14)Molar Volume: 148.9 cm3; (15)Polarizability: 20.59×10-24cm3; (16)Surface Tension: 49.2 dyne/cm; (17)Density: 1.572 g/cm3; (18)Flash Point: 133 °C; (19)Enthalpy of Vaporization: 53.6 kJ/mol; (20)Boiling Point: 296.3 °C at 760 mmHg; (21)Vapour Pressure: 0.00145 mmHg at 25°C.
Preparation: this chemical can be prepared by 4-trifluoromethoxy aniline and NH4CNS. This reaction will need reagent Acetic acid and bromine. The yield is about 75%.
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Uses of Riluzole: it can be used to produce 2-hydrazino-6-trifluoromethoxy-benzothiazole at temperature of 140 °C. It will need reagent hydrazine hydrate, hydrazine dihydrochloride and solvent ethane-1,2-diol with reaction time of 2 hours. The yield is about 90%.
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When you are using this chemical, please be cautious about it as the following:
It is toxic if swallowed. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).
You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)Oc1ccc2nc(sc2c1)N
(2)InChI: InChI=1/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13)
(3)InChIKey: FTALBRSUTCGOEG-UHFFFAOYAB
(4)Std. 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)
(5)Std. InChIKey: FTALBRSUTCGOEG-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 46mg/kg (46mg/kg) | European Patent Application. Vol. #50551, | |
| mouse | LD50 | intravenous | 34500ug/kg (34.5mg/kg) | BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) BEHAVIORAL: MUSCLE WEAKNESS BEHAVIORAL: ATAXIA | Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 41, Pg. 1973, 1999. |
| mouse | LD50 | oral | 67mg/kg (67mg/kg) | European Patent Application. Vol. #50551, | |
| rat | LD50 | intravenous | 22mg/kg (22mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: MUSCLE WEAKNESS BEHAVIORAL: ATAXIA | Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 41, Pg. 1973, 1999. |
| rat | LD50 | oral | 45mg/kg (45mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) BEHAVIORAL: ATAXIA | Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 41, Pg. 1973, 1999. |