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

• ChemBase ID: 177634
• Molecular Formular: C10H8F2N4O
• Molecular Mass: 238.1935264
• Monoisotopic Mass: 238.06661734
• SMILES: c1cc(c(c(c1)F)Cn1cc(nn1)C(=O)N)F
• Canonical SMILES: Fc1cccc(c1Cn1nnc(c1)C(=O)N)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)
• InChIKey: POGQSBRIGCQNEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,6-difluorophenyl)(^2H₂)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(2,6-difluorophenyl)(^2H₂)methyl]-1,2,3-triazole-4-carboxamide
• Synonyms: (1R,2S,3S,5S)-3-(4-Chlorophenyl)-8-methyl-2-(3-phenyl-5-isoxazolyl)-8-azabicyclo[3.2.1]octane Hydrochloride; [1R-(exo,exo)]-3-(4-Chlorophenyl)-8-methyl-2-(3-phenyl-5-isoxazolyl)-8-azabicyclo[3.2.1]octane Hydrochloride; RTI 177; RTI 4229-177; RTI-177

Database IDs

• CAS Number: 170939-95-4
• PubChem SID: 164233544
• PubChem CID: 25217656

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

DETAILS

Toronto Research Chemicals - R701200

RTI-177 is a phenyltropane cocaine analog that acts as a dopamine-selective uptake inhibitors. RTI-177 has a lower abuse liability than cocaine but with similar potency. RTI-177 does not bind to anticocaine catalytic antibodies that are used as potential

REFERENCES

• Czoty, P.W. et al.: Pharmacol. Biochem. Behav., 96, 274 (2010)
• Kuhar, M.J. et al.: Synapse, 41, 176 (2010)