3-[(5-aminopyridin-2-yl)oxy]benzonitrile

• ChemBase ID: 256983
• Molecular Formular: C12H9N3O
• Molecular Mass: 211.21936
• Monoisotopic Mass: 211.07456192
• SMILES: N#Cc1cc(Oc2ncc(N)cc2)ccc1
• Canonical SMILES: N#Cc1cccc(c1)Oc1ccc(cn1)N
• InChI: InChI=1S/C12H9N3O/c13-7-9-2-1-3-11(6-9)16-12-5-4-10(14)8-15-12/h1-6,8H,14H2
• InChIKey: OZVJUKSPQVNLQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5-aminopyridin-2-yl)oxy]benzonitrile
• IUPAC Traditional name: 3-[(5-aminopyridin-2-yl)oxy]benzonitrile
• Synonyms: 3-[(5-aminopyridin-2-yl)oxy]benzonitrile

Database IDs

• MDL Number: MFCD09810305
• PubChem SID: 164312893
• PubChem CID: 20120655

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.877177
• LogD (pH = 7.4): 1.8774844
• Log P: 1.8774884
• Molar Refractivity: 60.8774 cm^3
• Polarizability: 22.72807 Å^3
• Polar Surface Area: 71.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 1.849

Product Information

• Purity: 95%