3-[(4-chlorophenyl)methoxy]-2-methylpyridin-4-ol

• ChemBase ID: 84348
• Molecular Formular: C13H12ClNO2
• Molecular Mass: 249.69288
• Monoisotopic Mass: 249.05565631
• SMILES: O(c1c(ccnc1C)O)Cc1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)COc1c(O)ccnc1C
• InChI: InChI=1S/C13H12ClNO2/c1-9-13(12(16)6-7-15-9)17-8-10-2-4-11(14)5-3-10/h2-7H,8H2,1H3,(H,15,16)
• InChIKey: AIKKJZVAUWDTKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-chlorophenyl)methoxy]-2-methylpyridin-4-ol
• IUPAC Traditional name: 3-[(4-chlorophenyl)methoxy]-2-methylpyridin-4-ol
• Synonyms: 3-[(4-chlorobenzyl)oxy]-2-methylpyridin-4-ol

Database IDs

• CAS Number: 287928-09-0
• MDL Number: MFCD02089935
• PubChem SID: 162071464
• PubChem CID: 2767094

CALCULATED PROPERTIES

• Acid pKa: 11.433166
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.74717
• LogD (pH = 7.4): 2.7540789
• Log P: 2.7542248
• Molar Refractivity: 66.3541 cm^3
• Polarizability: 25.77754 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true