2-[4-(pyridin-4-ylmethoxy)phenyl]acetonitrile

• ChemBase ID: 259950
• Molecular Formular: C14H12N2O
• Molecular Mass: 224.25788
• Monoisotopic Mass: 224.09496301
• SMILES: N#CCc1ccc(OCc2ccncc2)cc1
• Canonical SMILES: N#CCc1ccc(cc1)OCc1ccncc1
• InChI: InChI=1S/C14H12N2O/c15-8-5-12-1-3-14(4-2-12)17-11-13-6-9-16-10-7-13/h1-4,6-7,9-10H,5,11H2
• InChIKey: UKXCCQMTBCFURV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(pyridin-4-ylmethoxy)phenyl]acetonitrile
• IUPAC Traditional name: 2-[4-(pyridin-4-ylmethoxy)phenyl]acetonitrile
• Synonyms: 2-[4-(pyridin-4-ylmethoxy)phenyl]acetonitrile

Database IDs

• MDL Number: MFCD09940648
• PubChem SID: 164315860
• PubChem CID: 24701557

CALCULATED PROPERTIES

• Acid pKa: 14.22243
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9137994
• LogD (pH = 7.4): 2.0165439
• Log P: 2.0180724
• Molar Refractivity: 65.2638 cm^3
• Polarizability: 25.059473 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.754

Product Information

• Purity: 95%