5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1-methyl-1H-1,3-benzodiazole; 6-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1-methyl-1H-1,3-benzodiazole

• ChemBase ID: 174051
• Molecular Formular: C36H42N6O6S2
• Molecular Mass: 718.88528
• Monoisotopic Mass: 718.26072509
• SMILES: c1cc(cc2c1n(c(n2)S(=O)Cc1c(c(c(cn1)C)OC)C)C)OC.c1cc(cc2c1nc(n2C)S(=O)Cc1c(c(c(cn1)C)OC)C)OC
• Canonical SMILES: COc1ccc2c(c1)n(C)c(n2)S(=O)Cc1ncc(c(c1C)OC)C.COc1ccc2c(c1)nc(n2C)S(=O)Cc1ncc(c(c1C)OC)C
• InChI: InChI=1S/2C18H21N3O3S/c1-11-9-19-15(12(2)17(11)24-5)10-25(22)18-20-14-8-13(23-4)6-7-16(14)21(18)3;1-11-9-19-15(12(2)17(11)24-5)10-25(22)18-20-14-7-6-13(23-4)8-16(14)21(18)3/h2*6-9H,10H2,1-5H3
• InChIKey: GLKMBUOPNWZBCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1-methyl-1H-1,3-benzodiazole; 6-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1-methyl-1,3-benzodiazole; 6-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1-methyl-1,3-benzodiazole
• Synonyms: 5-Methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-1-methyl-1H-benzimidazole; 6-Methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-1-methyl-1H-benzimidazole; N-Methyl Omeprazole(Mixture of isomers with the methylated nitrogens of imidazole)

Database IDs

• CAS Number: 89352-76-1
• PubChem SID: 164229961
• PubChem CID: 71750496

CALCULATED PROPERTIES

• Acid pKa: 16.672424
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5854492
• LogD (pH = 7.4): 2.656198
• Log P: 2.657185
• Molar Refractivity: 98.559 cm^3
• Polarizability: 39.110126 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO; Methanol
• Apperance: Light Tan to Light Brown Solid
• Melting Point: 132-135°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - M324500

Omeprazole (O635000) impurity.

REFERENCES

• Allenmark, S., et al.: Anal. Biochem., 136, 293 (1984)
• Besancon, M., et al.: J. Biol. Chem., 272, 22438 (1984)