3-(2-aminoethyl)pyridine-4-carbonitrile

• ChemBase ID: 813669
• Molecular Formular: C8H9N3
• Molecular Mass: 147.17716
• Monoisotopic Mass: 147.0796473
• SMILES: c1(c(cncc1)CCN)C#N
• Canonical SMILES: NCCc1cnccc1C#N
• InChI: InChI=1S/C8H9N3/c9-3-1-8-6-11-4-2-7(8)5-10/h2,4,6H,1,3,9H2
• InChIKey: FMDZYYBZXYZIDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminoethyl)pyridine-4-carbonitrile
• IUPAC Traditional name: 3-(2-aminoethyl)pyridine-4-carbonitrile
• Synonyms: 3-(2-aminoethyl)isonicotinonitrile

Database IDs

• CAS Number: 1035796-78-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.970703
• LogD (pH = 7.4): -2.110266
• Log P: 0.026099218
• Molar Refractivity: 42.8511 cm^3
• Polarizability: 16.391857 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%