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

• ChemBase ID: 312981
• Molecular Formular: C16H14F3N3O2S
• Molecular Mass: 369.3614696
• Monoisotopic Mass: 369.07588236
• SMILES: c1(ccnc(c1C)C[S@@](=O)c1nc2c([nH]1)cccc2)OCC(F)(F)F
• Canonical SMILES: O=[S@@](c1nc2c([nH]1)cccc2)Cc1nccc(c1C)OCC(F)(F)F
• InChI: InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)/t25-/m1/s1
• InChIKey: MJIHNNLFOKEZEW-RUZDIDTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulfinyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: dexlansoprazole
• Synonyms: Dexlansoprazole

Database IDs

• CAS Number: 138530-94-6

CALCULATED PROPERTIES

• Acid pKa: 9.34671
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.013967
• LogD (pH = 7.4): 3.0283315
• Log P: 3.0328553
• Molar Refractivity: 87.608 cm^3
• Polarizability: 34.145214 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Free Base