4-[(6-aminopyridin-3-yl)oxy]benzonitrile

• ChemBase ID: 265439
• Molecular Formular: C12H9N3O
• Molecular Mass: 211.21936
• Monoisotopic Mass: 211.07456192
• SMILES: N#Cc1ccc(Oc2cnc(N)cc2)cc1
• Canonical SMILES: N#Cc1ccc(cc1)Oc1ccc(nc1)N
• InChI: InChI=1S/C12H9N3O/c13-7-9-1-3-10(4-2-9)16-11-5-6-12(14)15-8-11/h1-6,8H,(H2,14,15)
• InChIKey: VKMBNLPFGSEIQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(6-aminopyridin-3-yl)oxy]benzonitrile
• IUPAC Traditional name: 4-[(6-aminopyridin-3-yl)oxy]benzonitrile
• Synonyms: 4-[(6-aminopyridin-3-yl)oxy]benzonitrile

Database IDs

• MDL Number: MFCD11135792
• PubChem SID: 164321349
• PubChem CID: 28412172

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.324381
• LogD (pH = 7.4): 1.862378
• Log P: 1.8774884
• Molar Refractivity: 60.8774 cm^3
• Polarizability: 22.724562 Å^3
• Polar Surface Area: 71.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.849

Product Information

• Purity: 95%