5-(2-aminoethyl)pyridine-3-carbonitrile

• ChemBase ID: 815021
• Molecular Formular: C8H9N3
• Molecular Mass: 147.17716
• Monoisotopic Mass: 147.0796473
• SMILES: c1c(cncc1CCN)C#N
• Canonical SMILES: NCCc1cc(cnc1)C#N
• InChI: InChI=1S/C8H9N3/c9-2-1-7-3-8(4-10)6-11-5-7/h3,5-6H,1-2,9H2
• InChIKey: NEAFRLNBRNXANQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-aminoethyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 5-(2-aminoethyl)pyridine-3-carbonitrile
• Synonyms: 5-(2-aminoethyl)nicotinonitrile

Database IDs

• CAS Number: 1060804-12-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9763505
• LogD (pH = 7.4): -2.1756976
• Log P: 0.026099218
• Molar Refractivity: 42.8511 cm^3
• Polarizability: 16.392073 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%