2-[(1H-1,3-benzodiazol-2-ylsulfanyl)methyl]-3-methylpyridin-4-ol

• ChemBase ID: 166695
• Molecular Formular: C14H13N3OS
• Molecular Mass: 271.33752
• Monoisotopic Mass: 271.07793305
• SMILES: c1cccc2c1[nH]c(n2)SCc1c(c(ccn1)O)C
• Canonical SMILES: Oc1ccnc(c1C)CSc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C14H13N3OS/c1-9-12(15-7-6-13(9)18)8-19-14-16-10-4-2-3-5-11(10)17-14/h2-7H,8H2,1H3,(H,15,18)(H,16,17)
• InChIKey: LSUITAYVZUVEAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1H-1,3-benzodiazol-2-ylsulfanyl)methyl]-3-methylpyridin-4-ol
• IUPAC Traditional name: 2-[(1H-1,3-benzodiazol-2-ylsulfanyl)methyl]-3-methylpyridin-4-ol
• Synonyms: 2-[(1H-Benzimidazol-2-ylthio)methyl]-3-methyl-4-pyridinol; Des(trifluoroethyl) Lansoprazole Sulfide

Database IDs

• CAS Number: 131926-97-1
• PubChem SID: 162260828
• PubChem CID: 19024506

CALCULATED PROPERTIES

• Acid pKa: 10.107519
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0365083
• LogD (pH = 7.4): 3.0576785
• Log P: 3.058766
• Molar Refractivity: 76.3039 cm^3
• Polarizability: 30.624586 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D297850

Lansoprazole impurity (L175000).