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

• ChemBase ID: 90172
• Molecular Formular: C13H12BrNO2
• Molecular Mass: 294.14388
• Monoisotopic Mass: 293.00514063
• SMILES: n1c(ccc(c1)Br)OCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)COc1ccc(cn1)Br
• InChI: InChI=1S/C13H12BrNO2/c1-16-12-5-2-10(3-6-12)9-17-13-7-4-11(14)8-15-13/h2-8H,9H2,1H3
• InChIKey: NCWXAIKSFAEBJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-[(4-methoxyphenyl)methoxy]pyridine
• IUPAC Traditional name: 5-bromo-2-[(4-methoxyphenyl)methoxy]pyridine
• Synonyms: 4-{[(5-Bromopyridin-2-yl)oxy]methyl}anisole; 1-{[(5-Bromopyridin-2-yl)oxy]methyl}-4-methoxybenzene; 5-Bromo-2-[(4-methoxybenzyl)oxy]pyridine

Database IDs

• CAS Number: 663955-79-1
• MDL Number: MFCD08689424
• PubChem SID: 162077012
• PubChem CID: 26967066

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5278983
• LogD (pH = 7.4): 3.527914
• Log P: 3.527914
• Molar Refractivity: 69.3764 cm^3
• Polarizability: 26.829323 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-78°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive