5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfonyl]-1H-1,3-benzodiazole

• ChemBase ID: 175891
• Molecular Formular: C17H19N3O4S
• Molecular Mass: 361.41546
• Monoisotopic Mass: 361.1096271
• SMILES: c1cc(cc2c1[nH]c(n2)S(=O)(=O)Cc1c(c(c(cn1)C)OC)C)OC
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)S(=O)(=O)Cc1ncc(c(c1C)OC)C
• InChI: InChI=1S/C17H19N3O4S/c1-10-8-18-15(11(2)16(10)24-4)9-25(21,22)17-19-13-6-5-12(23-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)
• InChIKey: IXEQEYRTSRFZEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfonyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfonyl]-1H-1,3-benzodiazole
• Synonyms: 5-Methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfonyl]-1H-benzimidazole; Omeprazole Sulfone

Database IDs

• CAS Number: 88546-55-8
• PubChem SID: 164231801
• PubChem CID: 145900

CALCULATED PROPERTIES

• Acid pKa: 6.6536465
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4764416
• LogD (pH = 7.4): 1.9467875
• Log P: 2.5404031
• Molar Refractivity: 93.1387 cm^3
• Polarizability: 37.91217 Å^3
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Light Yellow Solid
• Melting Point: 80-82°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - O635025

A metabolite of Omeprazole.