2-(benzyloxy)pyridine-4-carbonitrile

• ChemBase ID: 256954
• Molecular Formular: C13H10N2O
• Molecular Mass: 210.2313
• Monoisotopic Mass: 210.07931295
• SMILES: N#Cc1cc(ncc1)OCc1ccccc1
• Canonical SMILES: N#Cc1ccnc(c1)OCc1ccccc1
• InChI: InChI=1S/C13H10N2O/c14-9-12-6-7-15-13(8-12)16-10-11-4-2-1-3-5-11/h1-8H,10H2
• InChIKey: KYMIUUVPYRKLMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09928045
• PubChem SID: 164312864
• PubChem CID: 22503520

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.772929
• LogD (pH = 7.4): 2.772929
• Log P: 2.772929
• Molar Refractivity: 61.012 cm^3
• Polarizability: 23.374907 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 2.252

Product Information

• Purity: 95%