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

• ChemBase ID: 292746
• Molecular Formular: C14H12N2O2
• Molecular Mass: 240.25728
• Monoisotopic Mass: 240.08987763
• SMILES: COc1ccc(COc2cnc(cc2)C#N)cc1
• Canonical SMILES: COc1ccc(cc1)COc1ccc(nc1)C#N
• InChI: InChI=1S/C14H12N2O2/c1-17-13-5-2-11(3-6-13)10-18-14-7-4-12(8-15)16-9-14/h2-7,9H,10H2,1H3
• InChIKey: FCACZKVBHNYEOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-methoxyphenyl)methoxy]pyridine-2-carbonitrile
• IUPAC Traditional name: 5-[(4-methoxyphenyl)methoxy]pyridine-2-carbonitrile
• Synonyms: 5-((4-Methoxybenzyl)oxy)picolinonitrile

Database IDs

• CAS Number: 917910-75-9
• PubChem SID: 180678277
• PubChem CID: 45380196

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4066467
• LogD (pH = 7.4): 2.4066505
• Log P: 2.4066505
• Molar Refractivity: 66.7897 cm^3
• Polarizability: 25.89036 Å^3
• Polar Surface Area: 55.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%