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

• ChemBase ID: 176223
• Molecular Formular: C16H14F2N3NaO4S
• Molecular Mass: 405.3516364
• Monoisotopic Mass: 405.05707766
• SMILES: c1c(cc2c(c1)[n-]c(n2)S(=O)Cc1nccc(c1OC)OC)OC(F)F.[Na+]
• Canonical SMILES: COc1c(OC)ccnc1CS(=O)c1[n-]c2c(n1)cc(cc2)OC(F)F.[Na+]
• InChI: InChI=1S/C16H14F2N3O4S.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;/q-1;+1
• InChIKey: YNWDKZIIWCEDEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 5-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazol-1-ide
• IUPAC Traditional name: sodium pantoprazole(1-)
• Synonyms: 6-(Difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)methyl]sulfinyl]-1H-benzimidazole Sodium Salt; 5-(Difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)methyl]sulfinyl]-1H-benzimidazole Sodium Salt; Controloc; Nolpaza; Pantecta; Pantoloc; Pantoprazole sodium; Protonix; Zurcal; Pantoprazole Sodium Salt

Database IDs

• CAS Number: 138786-67-1
• PubChem SID: 164232133
• PubChem CID: 15008962

CALCULATED PROPERTIES

• Acid pKa: 9.539164
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.1709936
• LogD (pH = 7.4): 2.1729388
• Log P: 2.1757534
• Molar Refractivity: 90.6627 cm^3
• Polarizability: 35.624905 Å^3
• Polar Surface Area: 83.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White to Off-White Solid
• Melting Point: 151-155°C

Safety Information

• Storage Condition: -20°C Freezer, Under inert atmosphere
• Storage Warning: Hygroscopic

DETAILS

Toronto Research Chemicals - P183000

An antiulcerative. Gastric pump inhibitor.

REFERENCES

• Simon, W.A., et al.: Biochem. Pharmacol., 39, 1799 (1990)