5-(difluoromethoxy)-2-{[3-(2H1)methoxy-4-(2H3)methoxy(2H2)pyridin-2-yl](2H2)methanesulfinyl}-1H-1,3-benzodiazole sodium

• ChemBase ID: 176224
• Molecular Formular: C16H15F2N3NaO4S
• Molecular Mass: 406.3595764
• Monoisotopic Mass: 406.0649027
• SMILES: c1c(cc2c(c1)[nH]c(n2)S(=O)Cc1c(OC)c(ccn1)OC)OC(F)F.[Na]
• 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)
• InChIKey: WHCXDEORRDVLKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(difluoromethoxy)-2-{[3-(^2H₁)methoxy-4-(^2H₃)methoxy(^2H₂)pyridin-2-yl](^2H₂)methanesulfinyl}-1H-1,3-benzodiazole sodium
• IUPAC Traditional name: 5-(difluoromethoxy)-2-{[3-(^2H₁)methoxy-4-(^2H₃)methoxy(^2H₂)pyridin-2-yl](^2H₂)methanesulfinyl}-1H-1,3-benzodiazole sodium
• Synonyms: Pantoprazole-d7 Sodium Salt (Major)

Database IDs

• PubChem SID: 164232134
• PubChem CID: 71751461

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: 35.887505 Å^3
• Polar Surface Area: 86.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: White-to-Off-White Solid

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - P183002

Deuterated Pantoprazole, an antiulcerative, gastric pump inhibitor.A representative current lot contains: 19% d95.5% d83.5 d756% d616% d52% d4no d0

REFERENCES

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