4-(4-aminopyridin-3-yl)benzonitrile

• ChemBase ID: 797296
• Molecular Formular: C12H9N3
• Molecular Mass: 195.21996
• Monoisotopic Mass: 195.0796473
• SMILES: c1(ccc(cc1)c1cnccc1N)C#N
• Canonical SMILES: N#Cc1ccc(cc1)c1cnccc1N
• InChI: InChI=1S/C12H9N3/c13-7-9-1-3-10(4-2-9)11-8-15-6-5-12(11)14/h1-6,8H,(H2,14,15)
• InChIKey: LMXKFBBQTCXHDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-aminopyridin-3-yl)benzonitrile
• IUPAC Traditional name: 4-(4-aminopyridin-3-yl)benzonitrile
• Synonyms: 4-(4-AMinopyridin-3-yl)benzonitrile

Database IDs

• CAS Number: 1258620-63-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.44753137
• LogD (pH = 7.4): 0.6196885
• Log P: 1.429969
• Molar Refractivity: 59.4593 cm^3
• Polarizability: 23.397776 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%