3-[(2,4-dichlorophenyl)methoxy]-2-methylpyridin-4-ol

• ChemBase ID: 84344
• Molecular Formular: C13H11Cl2NO2
• Molecular Mass: 284.13794
• Monoisotopic Mass: 283.01668396
• SMILES: O(c1c(ccnc1C)O)Cc1ccc(cc1Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)COc1c(O)ccnc1C
• InChI: InChI=1S/C13H11Cl2NO2/c1-8-13(12(17)4-5-16-8)18-7-9-2-3-10(14)6-11(9)15/h2-6H,7H2,1H3,(H,16,17)
• InChIKey: ADYDVUVRSUDGRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,4-dichlorophenyl)methoxy]-2-methylpyridin-4-ol
• IUPAC Traditional name: 3-[(2,4-dichlorophenyl)methoxy]-2-methylpyridin-4-ol
• Synonyms: 3-[(2,4-dichlorobenzyl)oxy]-2-methylpyridin-4-ol

Database IDs

• CAS Number: 287928-00-1
• MDL Number: MFCD02089932
• PubChem SID: 162071460
• PubChem CID: 2781927

CALCULATED PROPERTIES

• Acid pKa: 11.43298
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.351216
• LogD (pH = 7.4): 3.3581235
• Log P: 3.3582695
• Molar Refractivity: 71.1589 cm^3
• Polarizability: 27.692192 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true