2-{[(5-methoxy-1H-1,3-benzodiazol-2-yl)sulfonyl]methyl}-3,5-dimethylpyridin-4-ol

• ChemBase ID: 171043
• Molecular Formular: C16H17N3O4S
• Molecular Mass: 347.38888
• Monoisotopic Mass: 347.09397704
• SMILES: c1cc(cc2c1[nH]c(n2)S(=O)(=O)Cc1c(c(c(cn1)C)O)C)OC
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)S(=O)(=O)Cc1ncc(c(c1C)O)C
• InChI: InChI=1S/C16H17N3O4S/c1-9-7-17-14(10(2)15(9)20)8-24(21,22)16-18-12-5-4-11(23-3)6-13(12)19-16/h4-7H,8H2,1-3H3,(H,17,20)(H,18,19)
• InChIKey: HWHFLYQGCHSJID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(5-methoxy-1H-1,3-benzodiazol-2-yl)sulfonyl]methyl}-3,5-dimethylpyridin-4-ol
• IUPAC Traditional name: 2-[(5-methoxy-1H-1,3-benzodiazol-2-ylsulfonyl)methyl]-3,5-dimethylpyridin-4-ol
• Synonyms: 2-[[(5-Methoxy-1H-benzimidazol-2-yl)sulfonyl]methyl]-3,5-dimethyl-4-pyridinol; 4-Hydroxy Omeprazole Sulfone

Database IDs

• CAS Number: 1346600-70-1
• PubChem SID: 164226953
• PubChem CID: 71749232

CALCULATED PROPERTIES

• Acid pKa: 6.650703
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.3685672
• LogD (pH = 7.4): 1.8012182
• Log P: 2.394509
• Molar Refractivity: 88.6564 cm^3
• Polarizability: 36.00415 Å^3
• Polar Surface Area: 105.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: White Solid
• Melting Point: 264-266°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - H948940

The major degradation product of 4-Hydroxy Omeprazole (H948860).