(4-methoxy-6-{[(6-methoxy-1H-1,3-benzodiazol-2-yl)sulfinyl]methyl}-5-methylpyridin-3-yl)methanol

• ChemBase ID: 798405
• Molecular Formular: C17H19N3O4S
• Molecular Mass: 361.41546
• Monoisotopic Mass: 361.1096271
• SMILES: C(O)c1cnc(c(c1OC)C)CS(=O)c1[nH]c2c(n1)ccc(c2)OC
• Canonical SMILES: COc1c(CO)cnc(c1C)CS(=O)c1nc2c([nH]1)cc(cc2)OC
• InChI: InChI=1S/C17H19N3O4S/c1-10-15(18-7-11(8-21)16(10)24-3)9-25(22)17-19-13-5-4-12(23-2)6-14(13)20-17/h4-7,21H,8-9H2,1-3H3,(H,19,20)
• InChIKey: CMZHQFXXAAIBKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methoxy-6-{[(6-methoxy-1H-1,3-benzodiazol-2-yl)sulfinyl]methyl}-5-methylpyridin-3-yl)methanol
• IUPAC Traditional name: {4-methoxy-6-[(5-methoxy-3H-1,3-benzodiazol-2-ylsulfinyl)methyl]-5-methylpyridin-3-yl}methanol
• Synonyms: (4-methoxy-6-((6-methoxy-1h-benzimidazol-2-yl)sulfinylmethyl)-5-methylpyridin-3-yl)methanol

Database IDs

• CAS Number: 92340-57-3

CALCULATED PROPERTIES

• Acid pKa: 9.294143
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1415924
• LogD (pH = 7.4): 1.1477684
• Log P: 1.152738
• Molar Refractivity: 95.437 cm^3
• Polarizability: 38.048622 Å^3
• Polar Surface Area: 97.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%