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

• ChemBase ID: 798526
• Molecular Formular: C17H19KN3O3S+
• Molecular Mass: 384.51436
• Monoisotopic Mass: 384.07841916
• SMILES: c12[nH]c(nc1ccc(c2)OC)[S@@](=O)Cc1ncc(c(c1C)OC)C.[K+]
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)[S@@](=O)Cc1ncc(c(c1C)OC)C.[K+]
• InChI: InChI=1S/C17H19N3O3S.K/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;/h5-8H,9H2,1-4H3,(H,19,20);/q;+1/t24-;/m0./s1
• InChIKey: OVOALFXGAMNTCT-JIDHJSLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 6-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: potassium omeprazole magnesium
• Synonyms: 6-methoxy-2-((s)-((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)sulfinyl)-1h-benzimidazole potassium salt (1:1)

Database IDs

• CAS Number: 161796-84-5

CALCULATED PROPERTIES

• Acid pKa: 9.294158
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.361715
• LogD (pH = 7.4): 2.4276938
• Log P: 2.433509
• Molar Refractivity: 93.6623 cm^3
• Polarizability: 37.349922 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%