2-{4-[(5-aminopyridin-2-yl)oxy]phenyl}acetonitrile

• ChemBase ID: 257161
• Molecular Formular: C13H11N3O
• Molecular Mass: 225.24594
• Monoisotopic Mass: 225.09021199
• SMILES: N#CCc1ccc(Oc2ncc(N)cc2)cc1
• Canonical SMILES: N#CCc1ccc(cc1)Oc1ccc(cn1)N
• InChI: InChI=1S/C13H11N3O/c14-8-7-10-1-4-12(5-2-10)17-13-6-3-11(15)9-16-13/h1-6,9H,7,15H2
• InChIKey: MDNBZMASKPMILV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(5-aminopyridin-2-yl)oxy]phenyl}acetonitrile
• IUPAC Traditional name: 2-{4-[(5-aminopyridin-2-yl)oxy]phenyl}acetonitrile
• Synonyms: {4-[(5-aminopyridin-2-yl)oxy]phenyl}acetonitrile

Database IDs

• MDL Number: MFCD09740564
• PubChem SID: 164313071
• PubChem CID: 16793742

CALCULATED PROPERTIES

• Acid pKa: 14.085435
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7167752
• LogD (pH = 7.4): 1.7170852
• Log P: 1.7170893
• Molar Refractivity: 65.4427 cm^3
• Polarizability: 24.41914 Å^3
• Polar Surface Area: 71.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 1.838

Product Information

• Purity: 95%