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

• ChemBase ID: 161841
• Molecular Formular: C23H23N3O3S
• Molecular Mass: 421.51202
• Monoisotopic Mass: 421.14601261
• SMILES: c1cc(cc2c1[nH]c(n2)S(=O)Cc1c(c(c(cn1)C)OC)C)OCc1ccccc1
• Canonical SMILES: COc1c(C)cnc(c1C)CS(=O)c1nc2c([nH]1)ccc(c2)OCc1ccccc1
• InChI: InChI=1S/C23H23N3O3S/c1-15-12-24-21(16(2)22(15)28-3)14-30(27)23-25-19-10-9-18(11-20(19)26-23)29-13-17-7-5-4-6-8-17/h4-12H,13-14H2,1-3H3,(H,25,26)
• InChIKey: ZUFHBARHZCYCPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(benzyloxy)-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-(benzyloxy)-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazole
• Synonyms: 2-[[(4-Methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-6-(phenylmethoxy)-1H-benzimidazole; 5-Benzyloxy Omeprazole

Database IDs

• CAS Number: 1215799-39-5
• PubChem SID: 162255976
• PubChem CID: 45038309

CALCULATED PROPERTIES

• Polarizability: 46.945557 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 9.661034
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.0862093
• LogD (pH = 7.4): 4.154912
• Log P: 4.1579823
• Molar Refractivity: 118.2749 cm^3

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Red-Yellow Solid

DETAILS

Toronto Research Chemicals - B287450

An intermediate in the synthesis of the metabolite of Omeprazole, an antiulcerative.