1-[(2,6-difluorophenyl)(2H2)methyl]-1H-1,2,3-triazole-4-(15N)carboxamide

• ChemBase ID: 177653
• Molecular Formular: C10H8F2N4O
• Molecular Mass: 239.1869353
• Monoisotopic Mass: 239.06365223
• SMILES: c1cc(c(c(c1)F)Cn1cc(nn1)C(=O)[15NH2])F
• Canonical SMILES: Fc1cccc(c1Cn1nnc(c1)C(=O)[15NH2])F
• InChI: InChI=1S/C10H8F2N4O/c11-7-2-1-3-8(12)6(7)4-16-5-9(10(13)17)14-15-16/h1-3,5H,4H2,(H2,13,17)/i13+1
• InChIKey: POGQSBRIGCQNEG-KCKQSJSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,6-difluorophenyl)(^2H₂)methyl]-1H-1,2,3-triazole-4-(^1^5N)carboxamide
• IUPAC Traditional name: 1-[(2,6-difluorophenyl)(^2H₂)methyl]-1,2,3-triazole-4-(^1^5N)carboxamide
• Synonyms: E 2080-,d2; Inovelon; RUF 331-d2; Rufinamide-d2; 1-[(2,6-Difluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide-d2; CGP 33101-d2

Database IDs

• PubChem SID: 164233563
• PubChem CID: 71752141

CALCULATED PROPERTIES

• Acid pKa: 12.688372
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2665975
• LogD (pH = 7.4): 1.2665997
• Log P: 1.2665976
• Molar Refractivity: 67.0702 cm^3
• Polarizability: 20.119293 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dimethyl Sufloxide; Dimethylformamide; Hot Methanol
• Apperance: White Solid
• Melting Point: 240-242°C

Safety Information

• Storage Condition: -20°C Freezer, Under inert atmosphere

DETAILS

Toronto Research Chemicals - R701553

Labelled Rufinamide (R701552). Antiepileptic triazole derivative which decreases firing by neurons at sodium channels. Anticonvulsant.

REFERENCES

• Cheung, W.K., et al.: Pharm. Res., 12, 1878 (1995)
• Cardot, J.-M., et al.: Biopharm. Drug Dispos., 19, 259 (1995)
• Palhagen, S., et al.: Epilepsy Res., 43, 115 (1995)