6-(trifluoromethoxy)(2-13C,3-15N)-1,3-benzothiazol-2-(15N)amine

• ChemBase ID: 177550
• Molecular Formular: C8H5F3N2OS
• Molecular Mass: 237.17778223
• Monoisotopic Mass: 237.00489307
• SMILES: c1c(ccc2c1s[13c]([15n]2)[15NH2])OC(F)(F)F
• Canonical SMILES: [15NH2][13c]1[15n]c2c(s1)cc(cc2)OC(F)(F)F
• 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)/i7+1,12+1,13+1
• InChIKey: FTALBRSUTCGOEG-VUJIMZNRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethoxy)(2-^1^3C,3-^1^5N)-1,3-benzothiazol-2-(^1^5N)amine
• IUPAC Traditional name: 6-(trifluoromethoxy)(2-^1^3C,3-^1^5N)-1,3-benzothiazol-2-(^1^5N)amine
• Synonyms: 6-(Trifluoromethoxy)-2-benzothiazolamine-13C,15N2; 6-(Trifluoromethoxy)-2-amino-benzothiazole-13C,15N2; 2-Amino-6-(trifluoromethoxy)benzothiazole-13C,15N2; PK-26124-13C,15N2; RP-54274-13C,15N2; Rilutek-13C,15N2; Riluzole-13C,15N2

Database IDs

• PubChem SID: 164233460
• PubChem CID: 45040372

CALCULATED PROPERTIES

• Acid pKa: 16.440592
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.353241
• LogD (pH = 7.4): 3.3992848
• Log P: 3.3999074
• Molar Refractivity: 44.3727 cm^3
• Polarizability: 18.69663 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 113-116°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - R510002

Labelled Riluzole, neuroprotective agent. Modulates glutamatergic transmission. A glutamate release inhibitor. An anticonvulsant.

REFERENCES

• Mizoule, J., et al.: Neuropharmacology, 24, 767 (1985)
• Wahl, F., et al.: Eur. J. Pharmacol., 230, 209 (1993) Bensimon, G., et al.: N. Engl. J. Med., 330, 585 (1994)