2-(diethylamino)pyridine-4-carbonitrile

• ChemBase ID: 796131
• Molecular Formular: C10H13N3
• Molecular Mass: 175.23032
• Monoisotopic Mass: 175.11094743
• SMILES: c1(cc(ncc1)N(CC)CC)C#N
• Canonical SMILES: CCN(c1nccc(c1)C#N)CC
• InChI: InChI=1S/C10H13N3/c1-3-13(4-2)10-7-9(8-11)5-6-12-10/h5-7H,3-4H2,1-2H3
• InChIKey: XAVYKMACZOOTHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(diethylamino)pyridine-4-carbonitrile
• IUPAC Traditional name: 2-(diethylamino)pyridine-4-carbonitrile
• Synonyms: 2-(DiethylaMino)isonicotinonitrile

Database IDs

• CAS Number: 58481-12-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.027591
• LogD (pH = 7.4): 2.0277843
• Log P: 2.027787
• Molar Refractivity: 53.862 cm^3
• Polarizability: 19.765385 Å^3
• Polar Surface Area: 39.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%