4-bromo-2-[(4-methoxyphenyl)methoxy]pyridine

• ChemBase ID: 796744
• Molecular Formular: C13H12BrNO2
• Molecular Mass: 294.14388
• Monoisotopic Mass: 293.00514063
• SMILES: n1c(cc(cc1)Br)OCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)COc1nccc(c1)Br
• InChI: InChI=1S/C13H12BrNO2/c1-16-12-4-2-10(3-5-12)9-17-13-8-11(14)6-7-15-13/h2-8H,9H2,1H3
• InChIKey: ZYEYUAMTSNHWBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-[(4-methoxyphenyl)methoxy]pyridine
• IUPAC Traditional name: 4-bromo-2-[(4-methoxyphenyl)methoxy]pyridine
• Synonyms: 4-BroMo-2-((4-Methoxybenzyl)oxy)pyridine

Database IDs

• CAS Number: 1240620-32-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5278378
• LogD (pH = 7.4): 3.527913
• Log P: 3.527914
• Molar Refractivity: 69.3764 cm^3
• Polarizability: 26.825186 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%