4-(benzyloxy)pyridine-2-carbonitrile

• ChemBase ID: 290457
• Molecular Formular: C13H10N2O
• Molecular Mass: 210.2313
• Monoisotopic Mass: 210.07931295
• SMILES: N#Cc1nccc(OCc2ccccc2)c1
• Canonical SMILES: N#Cc1nccc(c1)OCc1ccccc1
• InChI: InChI=1S/C13H10N2O/c14-9-12-8-13(6-7-15-12)16-10-11-4-2-1-3-5-11/h1-8H,10H2
• InChIKey: KHDORVLVNIOXJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)pyridine-2-carbonitrile
• IUPAC Traditional name: 4-(benzyloxy)pyridine-2-carbonitrile
• Synonyms: 4-(Benzyloxy)picolinonitrile

Database IDs

• CAS Number: 100382-00-1
• PubChem SID: 180675988
• PubChem CID: 25111088

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5639904
• LogD (pH = 7.4): 2.5643175
• Log P: 2.5643218
• Molar Refractivity: 60.3265 cm^3
• Polarizability: 23.37487 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%