5-(difluoromethoxy)-2-{[(3,4-dimethoxypyridin-2-yl)methyl]sulfanyl}-1H-1,3-benzodiazole

• ChemBase ID: 96436
• Molecular Formular: C16H15F2N3O3S
• Molecular Mass: 367.3704064
• Monoisotopic Mass: 367.0802188
• SMILES: n1c(c(c(cc1)OC)OC)CSc1nc2c(ccc(c2)OC(F)F)[nH]1
• Canonical SMILES: COc1c(nccc1OC)CSc1nc2c([nH]1)ccc(c2)OC(F)F
• InChI: InChI=1S/C16H15F2N3O3S/c1-22-13-5-6-19-12(14(13)23-2)8-25-16-20-10-4-3-9(24-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)
• InChIKey: UKILEIRWOYBGEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(difluoromethoxy)-2-{[(3,4-dimethoxypyridin-2-yl)methyl]sulfanyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-(difluoromethoxy)-2-{[(3,4-dimethoxypyridin-2-yl)methyl]sulfanyl}-1H-1,3-benzodiazole
• Synonyms: 5-(Difluoromethoxy)-2-{[(3,4-dimethoxypyridin-2-yl)methyl]sulphanyl}-1H-benzimidazole; 5-(Difluoromethoxy)-2-{[(3,4-dimethoxypyridin-2-yl)methyl]thio}-1H-benzimidazole; 5-(Difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)methyl]thio]-1H-benzimidazole; Pantoprazole Thioether; Pantoprazole Sulfide; 5-Difluoromethoxy-2-{[(3,4-dimethoxy-2-pyridinyl)methyl]thio}-1H-benzimidazole

Database IDs

• CAS Number: 102625-64-9
• MDL Number: MFCD07368273
• PubChem SID: 162083085
• PubChem CID: 9799341

CALCULATED PROPERTIES

• Acid pKa: 10.611473
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9966562
• LogD (pH = 7.4): 3.29709
• Log P: 3.3026543
• Molar Refractivity: 88.6803 cm^3
• Polarizability: 35.27024 Å^3
• Polar Surface Area: 69.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Beige Solid
• Melting Point: 109-115°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Harmful

Product Information

• Purity: 98%

DETAILS

Toronto Research Chemicals - P183020

A metabolite of Pantoprazole (P183000), an antiulcerative, gastric pump inhibitor.