2-[(5-aminopyridin-2-yl)oxy]benzonitrile

• ChemBase ID: 257079
• Molecular Formular: C12H9N3O
• Molecular Mass: 211.21936
• Monoisotopic Mass: 211.07456192
• SMILES: N#Cc1c(Oc2ncc(N)cc2)cccc1
• Canonical SMILES: N#Cc1ccccc1Oc1ccc(cn1)N
• InChI: InChI=1S/C12H9N3O/c13-7-9-3-1-2-4-11(9)16-12-6-5-10(14)8-15-12/h1-6,8H,14H2
• InChIKey: HUCIFPNCTYDVQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-aminopyridin-2-yl)oxy]benzonitrile
• IUPAC Traditional name: 2-[(5-aminopyridin-2-yl)oxy]benzonitrile
• Synonyms: 2-[(5-aminopyridin-2-yl)oxy]benzonitrile

Database IDs

• MDL Number: MFCD09802361
• PubChem SID: 164312989
• PubChem CID: 20112730

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8772044
• LogD (pH = 7.4): 1.8774848
• Log P: 1.8774884
• Molar Refractivity: 60.8774 cm^3
• Polarizability: 22.730255 Å^3
• Polar Surface Area: 71.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 1.849

Product Information

• Purity: 95%