3-(benzyloxy)pyridine-2-carbonitrile

• ChemBase ID: 292744
• Molecular Formular: C13H10N2O
• Molecular Mass: 210.2313
• Monoisotopic Mass: 210.07931295
• SMILES: N#Cc1c(OCc2ccccc2)cccn1
• Canonical SMILES: N#Cc1ncccc1OCc1ccccc1
• InChI: InChI=1S/C13H10N2O/c14-9-12-13(7-4-8-15-12)16-10-11-5-2-1-3-6-11/h1-8H,10H2
• InChIKey: FFTDQGOHNPADKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzyloxy)pyridine-2-carbonitrile
• IUPAC Traditional name: 3-(benzyloxy)pyridine-2-carbonitrile
• Synonyms: 3-(Benzyloxy)picolinonitrile

Database IDs

• CAS Number: 24059-90-3
• PubChem SID: 180678275
• PubChem CID: 22258953

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.564308
• LogD (pH = 7.4): 2.5643215
• Log P: 2.5643218
• Molar Refractivity: 60.3265 cm^3
• Polarizability: 23.379934 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%