3-bromo-5-[(4-methoxyphenyl)methoxy]pyridine

• ChemBase ID: 90171
• Molecular Formular: C13H12BrNO2
• Molecular Mass: 294.14388
• Monoisotopic Mass: 293.00514063
• SMILES: n1cc(cc(c1)Br)OCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)COc1cncc(c1)Br
• InChI: InChI=1S/C13H12BrNO2/c1-16-12-4-2-10(3-5-12)9-17-13-6-11(14)7-15-8-13/h2-8H,9H2,1H3
• InChIKey: MWACELUBXQATRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-[(4-methoxyphenyl)methoxy]pyridine
• IUPAC Traditional name: 3-bromo-5-[(4-methoxyphenyl)methoxy]pyridine
• Synonyms: 3-Bromo-5-[(4-methoxybenzyl)oxy]pyridine

Database IDs

• CAS Number: 552331-73-4
• PubChem SID: 162077011
• PubChem CID: 22607345

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9320447
• LogD (pH = 7.4): 2.9334388
• Log P: 2.9334567
• Molar Refractivity: 69.0629 cm^3
• Polarizability: 26.826807 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant