2-[6-(benzyloxy)pyridin-2-yl]acetonitrile

• ChemBase ID: 797656
• Molecular Formular: C14H12N2O
• Molecular Mass: 224.25788
• Monoisotopic Mass: 224.09496301
• SMILES: C(C#N)c1nc(ccc1)OCc1ccccc1
• Canonical SMILES: N#CCc1cccc(n1)OCc1ccccc1
• InChI: InChI=1S/C14H12N2O/c15-10-9-13-7-4-8-14(16-13)17-11-12-5-2-1-3-6-12/h1-8H,9,11H2
• InChIKey: IKRVODIMXPPYHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-(benzyloxy)pyridin-2-yl]acetonitrile
• IUPAC Traditional name: 2-[6-(benzyloxy)pyridin-2-yl]acetonitrile
• Synonyms: 2-(6-(Benzyloxy)pyridin-2-yl)acetonitrile

Database IDs

• CAS Number: 1000545-89-0

CALCULATED PROPERTIES

• Acid pKa: 12.37589
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9982693
• LogD (pH = 7.4): 2.9983742
• Log P: 2.9983802
• Molar Refractivity: 65.2053 cm^3
• Polarizability: 25.065586 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%