sodium 5-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazole

• ChemBase ID: 798507
• Molecular Formular: C16H15F2N3NaO4S+
• Molecular Mass: 406.3595764
• Monoisotopic Mass: 406.0649027
• SMILES: [Na+].c12[nH]c(nc1cc(cc2)OC(F)F)S(=O)Cc1nccc(c1OC)OC
• Canonical SMILES: COc1c(OC)ccnc1CS(=O)c1nc2c([nH]1)ccc(c2)OC(F)F.[Na+]
• InChI: InChI=1S/C16H15F2N3O4S.Na/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16;/h3-7,15H,8H2,1-2H3,(H,20,21);/q;+1
• InChIKey: ZKKOMTONFBNXHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 5-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: sodium pantoprazol
• Synonyms: 5-(difluoromethoxy)-2-(((3,4-dimethoxy-2-pyridinyl)methyl) sulfinyl)-1h-benzimidazole sodium

Database IDs

• CAS Number: 138786-67-1

CALCULATED PROPERTIES

• Acid pKa: 9.539164
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1709936
• LogD (pH = 7.4): 2.1729388
• Log P: 2.1757534
• Molar Refractivity: 90.052 cm^3
• Polarizability: 35.871815 Å^3
• Polar Surface Area: 86.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%