3-methyl-1-(3-methyl-1H-imidazol-3-ium-1-carbonyl)-1H-imidazol-3-ium ditrifluoromethanesulfonate

• ChemBase ID: 99564
• Molecular Formular: C11H12F6N4O7S2
• Molecular Mass: 490.3559992
• Monoisotopic Mass: 490.00516006
• SMILES: S(=O)(=O)(C(F)(F)F)[O-].n1(C(=O)n2c[n+](C)cc2)c[n+](C)cc1.S(=O)(=O)(C(F)(F)F)[O-]
• Canonical SMILES: [O-]S(=O)(=O)C(F)(F)F.[O-]S(=O)(=O)C(F)(F)F.C[n+]1ccn(c1)C(=O)n1cc[n+](c1)C
• InChI: InChI=1S/C9H12N4O.2CHF3O3S/c1-10-3-5-12(7-10)9(14)13-6-4-11(2)8-13;2*2-1(3,4)8(5,6)7/h3-8H,1-2H3;2*(H,5,6,7)/q+2;;/p-2
• InChIKey: BWBZTXSPTHTBBM-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(3-methyl-1H-imidazol-3-ium-1-carbonyl)-1H-imidazol-3-ium ditrifluoromethanesulfonate
• IUPAC Traditional name: 1-methyl-3-(3-methylimidazol-3-ium-1-carbonyl)imidazol-1-ium ditriflate
• Synonyms: 1,1'-Carbonylbis(3-methyl-1H-imidazol-3-ium) triflate; 1,1'-Carbonyldi(3-methyl-1H-imidazol-3-ium) trifluoromethanesulphonate; 1,1'-Carbonylbis[3-methyl-1H-imidazolium 1,1,1-Trifluoromethanesulfonate; 1,1'-Carbonylbis(3-methylimidazolium) Triflate

Database IDs

• CAS Number: 120418-31-7
• MDL Number: MFCD08060467
• PubChem SID: 162085827
• PubChem CID: 2773461

CALCULATED PROPERTIES

• Acid pKa: 17.571262
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -8.050744
• LogD (pH = 7.4): -8.050744
• Log P: -8.050744
• Molar Refractivity: 50.6634 cm^3
• Polarizability: 19.469913 Å^3
• Polar Surface Area: 34.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: White to Off-White Solid
• Melting Point: 78-80°C; 78-80°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• Storage Warning: Irritant

DETAILS

Apollo Scientific Ltd - PC7301

An efficient reagent for aminoacylations.

Toronto Research Chemicals - C177000

An efficient reagent for aminoacylations. Used in the synthesis of chiral Pilocarpine analogs via a C-8 ketone intermediate.

REFERENCES

• Enz, A., et al.: Life Sci., 52, 513 (1993)
• Felder, C., et al.: J. Med. Chem., 43, 4333 (1993)