6-(methoxymethoxy)-2-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulfinyl}-1H-1,3-benzodiazole

• ChemBase ID: 174396
• Molecular Formular: C18H18F3N3O4S
• Molecular Mass: 429.4134296
• Monoisotopic Mass: 429.09701173
• SMILES: c1(ccc2c(c1)[nH]c(n2)S(=O)Cc1c(c(ccn1)OCC(F)(F)F)C)OCOC
• Canonical SMILES: COCOc1ccc2c(c1)[nH]c(n2)S(=O)Cc1nccc(c1C)OCC(F)(F)F
• InChI: InChI=1S/C18H18F3N3O4S/c1-11-15(22-6-5-16(11)27-9-18(19,20)21)8-29(25)17-23-13-4-3-12(28-10-26-2)7-14(13)24-17/h3-7H,8-10H2,1-2H3,(H,23,24)
• InChIKey: AFEHTKJYBSFNDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(methoxymethoxy)-2-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulfinyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-(methoxymethoxy)-2-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulfinyl}-3H-1,3-benzodiazole
• Synonyms: 5-Hydroxy Lansoprazole Methoxymethyl ether; 2-[[[3-Methyl-4-(2,2,2-trifluoroethoxy)-2-pyridyl]methyl]sulfinyl]-5-methoxy-O- methyl-1H-benzimidazole

Database IDs

• CAS Number: 1184993-29-0
• PubChem SID: 164230306
• PubChem CID: 45039919

CALCULATED PROPERTIES

• Acid pKa: 9.22847
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.9193912
• LogD (pH = 7.4): 2.9324567
• Log P: 2.9383094
• Molar Refractivity: 99.9242 cm^3
• Polarizability: 39.272335 Å^3
• Polar Surface Area: 86.33 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide; Methanol
• Apperance: Off-White Solid
• Melting Point: 140-142°C

Safety Information

• Storage Condition: Refrigerator