2-(ethylamino)pyridine-4-carbonitrile

• ChemBase ID: 796929
• Molecular Formular: C8H9N3
• Molecular Mass: 147.17716
• Monoisotopic Mass: 147.0796473
• SMILES: c1(cc(ncc1)NCC)C#N
• Canonical SMILES: CCNc1cc(ccn1)C#N
• InChI: InChI=1S/C8H9N3/c1-2-10-8-5-7(6-9)3-4-11-8/h3-5H,2H2,1H3,(H,10,11)
• InChIKey: QJJCFTFAVGJRPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylamino)pyridine-4-carbonitrile
• IUPAC Traditional name: 2-(ethylamino)pyridine-4-carbonitrile
• Synonyms: 2-(EthylaMino)isonicotinonitrile

Database IDs

• CAS Number: 87121-58-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0354118
• LogD (pH = 7.4): 1.0357094
• Log P: 1.0357132
• Molar Refractivity: 44.8786 cm^3
• Polarizability: 16.081245 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%