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

• ChemBase ID: 154709
• Molecular Formular: C16H16F2N3NaO5S
• Molecular Mass: 423.3669164
• Monoisotopic Mass: 423.06764235
• SMILES: COc1ccnc(c1OC)CS(=O)c1[n-]c2ccc(cc2n1)OC(F)F.O.[Na+]
• Canonical SMILES: COc1c(OC)ccnc1CS(=O)c1[n-]c2c(n1)cc(cc2)OC(F)F.O.[Na+]
• InChI: InChI=1S/C16H14F2N3O4S.Na.H2O/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;;1H2/q-1;+1
• InChIKey: CGJRLPRCWSHOFU-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 hydrate
• IUPAC Traditional name: sodium pantoprazole(1-) hydrate
• Synonyms: 5-(difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)methyl]sulfinyl]-1H-benzimidazole sodium salt hydrate; Pantozol hydrate; Protonix hydrate; Pantoprazole sodium hydrate

Database IDs

• CAS Number: 718635-09-7
• PubChem SID: 162248847
• PubChem CID: 23684923

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: H2O: ≥20 mg/mL
• Apperance: white to off-white powder

Safety Information

• Storage Condition: desiccated
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Storage Temperature: -20°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C16H14F2N3O4S · Na · xH2O

DETAILS

Sigma Aldrich - P0021

Biochem/physiol Actions
Pantoprazole is a gastric proton pump inhibitor.