6-(2-aminophenyl)pyridine-3-carbonitrile

• ChemBase ID: 811051
• Molecular Formular: C12H9N3
• Molecular Mass: 195.21996
• Monoisotopic Mass: 195.0796473
• SMILES: c1c(cnc(c1)c1c(cccc1)N)C#N
• Canonical SMILES: N#Cc1ccc(nc1)c1ccccc1N
• InChI: InChI=1S/C12H9N3/c13-7-9-5-6-12(15-8-9)10-3-1-2-4-11(10)14/h1-6,8H,14H2
• InChIKey: FOXFDPADXRACEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-aminophenyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 6-(2-aminophenyl)pyridine-3-carbonitrile
• Synonyms: 6-(2-AMINO-PHENYL)-NICOTINONITRILE

Database IDs

• CAS Number: 885277-25-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8142204
• LogD (pH = 7.4): 1.8157991
• Log P: 1.8158193
• Molar Refractivity: 59.0873 cm^3
• Polarizability: 23.407013 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%