6-[(tert-butyldimethylsilyl)oxy]-2-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulfinyl}-1H-1,3-benzodiazole

• ChemBase ID: 163345
• Molecular Formular: C22H28F3N3O3SSi
• Molecular Mass: 499.6217296
• Monoisotopic Mass: 499.15727396
• SMILES: c1c(ccc2c1[nH]c(n2)S(=O)Cc1c(c(ccn1)OCC(F)(F)F)C)O[Si](C)(C)C(C)(C)C
• Canonical SMILES: O=S(c1nc2c([nH]1)cc(cc2)O[Si](C(C)(C)C)(C)C)Cc1nccc(c1C)OCC(F)(F)F
• InChI: InChI=1S/C22H28F3N3O3SSi/c1-14-18(26-10-9-19(14)30-13-22(23,24)25)12-32(29)20-27-16-8-7-15(11-17(16)28-20)31-33(5,6)21(2,3)4/h7-11H,12-13H2,1-6H3,(H,27,28)
• InChIKey: ZZJAXCWRAVWBSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(tert-butyldimethylsilyl)oxy]-2-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulfinyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-[(tert-butyldimethylsilyl)oxy]-2-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulfinyl}-3H-1,3-benzodiazole
• Synonyms: 6-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]-2-[[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]sulfinyl]-1H-benzimidazole; 5-O-tert-Butyldimethylsilyl 5-Hydroxy Lansoprazole

Database IDs

• CAS Number: 1246814-74-3
• PubChem SID: 162257480
• PubChem CID: 71314405

CALCULATED PROPERTIES

• Acid pKa: 9.359237
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.8281894
• LogD (pH = 7.4): 4.842989
• Log P: 4.8474
• Molar Refractivity: 119.437 cm^3
• Polarizability: 48.76615 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - B691295

Protected Lansoprazole metabolite.