riluzole(CAS No. 1744-22-5)

riluzole C8H5F3N2OS (cas 1744-22-5) Molecular Structure

1744-22-5 Structure

Identification and Related Records

【Name】
riluzole
【Iupac name】
6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
【CAS Registry number】
1744-22-5
【Synonyms】
2-Amino-6-(trifluoromethoxy)benzothiazole
【Molecular Formula】
C8H5F3N2OS (Products with the same molecular formula)
【Molecular Weight】
234.19831
【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)
【InChIKey】
FTALBRSUTCGOEG-UHFFFAOYSA-N
【Canonical SMILES】
C1=CC2=C(C=C1OC(F)(F)F)SC(=N2)N
【MOL File】
1744-22-5.mol

Chemical and Physical Properties

【Appearance】
Powder.
【Density】
1.572 g/cm3
【Melting Point】
116-118°C
【Boiling Point】
296.3 ºC at 760 mmHg
【Vapour】
0.00145mmHg at 25°C
【Flash Point】
133 ºC
【Water】
DMSO: ≥25 mg/mL
【Solubilities】
DMSO: ≥25 mg/mL
【Color/Form】
white
【Storage temp】
Store at room temperature in a tightly sealed container.
【Computed Properties】
Molecular Weight:234.19831 [g/mol]
Molecular Formula:C8H5F3N2OS
XLogP3:3.6
H-Bond Donor:1
H-Bond Acceptor:5
Rotatable Bond Count:1
Tautomer Count:2
Exact Mass:234.007468
MonoIsotopic Mass:234.007468
Topological Polar Surface Area:76.4
Heavy Atom Count:15
Formal Charge:0
Complexity:238
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Donor Count:1
Feature 3D Cation Count:1
Feature 3D Ring Count:2
Effective Rotor Count:2
Conformer Sampling RMSD:0.6
CID Conformer Count:4

Safety and Handling

【Hazard Codes】
T:Toxic;
【Risk Statements】
R25
【Safety Statements 】
S45
【HazardClass】
IRRITANT
【Hazard Note】
Irritant
【Safety】
Hazard Codes:T,Xi
Risk Statements:25
25:Toxic if swallowed
Safety Statements:45
45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
RIDADR:UN 2811 6.1/PG 3
WGK Germany:3
HazardClass:IRRITANT
Hazard Note:Irritant
【Transport】
UN 2811
【Specification】

White Crystalline Solid
usageEng:A neuroprotective agent. A glutamate release inhibitor. An anticonvulsant
Safety Statements:45
45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)

Use and Manufacturing

【Usage】
A neuroprotective agent. A glutamate release inhibitor. An anticonvulsant

Biomedical Effects and Toxicity

【Biological Activity】
Novel psychotropic agent with anticonvulsant, hypnotic, anxiolytic, anti-ischemic and anesthetic properties. Riluzole is able to act as a glutamate release inhibitor, blocks voltage-dependent Na + channels and inhibits GABA uptake by striatal synaptosomes.
【Pharmacological Action】
- Drugs used to prevent SEIZURES or reduce their severity.
- Drugs that bind to but do not activate excitatory amino acid receptors, thereby blocking the actions of agonists.
- Drugs intended to prevent damage to the brain or spinal cord from ischemia, stroke, convulsions, or trauma. Some must be administered before the event, but others may be effective for some time after. They act by a variety of mechanisms, but often directly or indirectly minimize the damage produced by endogenous excitatory amino acids.
【Therapeutic Uses】
A neuroprotective agent. A glutamate release inhibitor. An anticonvulsant
【Biomedical Effects and Toxicity】
Novel psychotropic agent with anticonvulsant, hypnotic, anxiolytic, anti-ischemic and anesthetic properties. Riluzole is able to act as a glutamate release inhibitor, blocks voltage-dependent Na + channels and inhibits GABA uptake by striatal synaptosomes.

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