N-[6-(trifluoromethoxy)(2-13C,3-15N)-1,3-benzothiazol-2-yl](15N)hydroxylamine

• ChemBase ID: 171272
• Molecular Formular: C8H5F3N2O2S
• Molecular Mass: 253.17718223
• Monoisotopic Mass: 252.99980769
• SMILES: c1c(ccc2c1s[13c]([15n]2)[15NH]O)OC(F)(F)F
• Canonical SMILES: O[15NH][13c]1[15n]c2c(s1)cc(cc2)OC(F)(F)F
• InChI: InChI=1S/C8H5F3N2O2S/c9-8(10,11)15-4-1-2-5-6(3-4)16-7(12-5)13-14/h1-3,14H,(H,12,13)/i7+1,12+1,13+1
• InChIKey: MFGRTKLVQQZZIE-VUJIMZNRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[6-(trifluoromethoxy)(2-^1^3C,3-^1^5N)-1,3-benzothiazol-2-yl](^1^5N)hydroxylamine
• IUPAC Traditional name: N-[6-(trifluoromethoxy)(2-^1^3C,3-^1^5N)-1,3-benzothiazol-2-yl](^1^5N)hydroxylamine
• Synonyms: N-Hydroxy-6-(trifluoromethoxy)-2-benzothiazolamine-13C,15N2; 6-(Trifluoromethoxy)-2(3H)-benzothiazolone-13C,15N2 Oxime; 2-Hydroxyamino-6-(trifluoromethoxy)benzothiazole-13C,15N2; N-Hydroxy Riluzole-13C,15N2

Database IDs

• CAS Number: 1189887-96-4
• PubChem SID: 164227182
• PubChem CID: 46781897

CALCULATED PROPERTIES

• Acid pKa: 11.635297
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7367818
• LogD (pH = 7.4): 3.7370992
• Log P: 3.7371032
• Molar Refractivity: 46.6595 cm^3
• Polarizability: 19.426422 Å^3
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H953332

A labelled metabolite of Riluzole.

REFERENCES

• Distlerath, L., et al.: J. Biol. Chem., 260, 9057 (1985)
• Back, D., et al.: Br. J. Clin. Pharmacol., 28, 166 (1985)
• Sattler, M., et al.: Drug Metab. Dispos., 20, 753 (1985)
• Andersson, T., et al.: Br. J. Clin. Pharmacol., 36, 521 (1985)