5-ethynyl-2-(piperidin-1-yl)pyridine

• ChemBase ID: 813977
• Molecular Formular: C12H14N2
• Molecular Mass: 186.25296
• Monoisotopic Mass: 186.11569846
• SMILES: n1c(ccc(c1)C#C)N1CCCCC1
• Canonical SMILES: C#Cc1ccc(nc1)N1CCCCC1
• InChI: InChI=1S/C12H14N2/c1-2-11-6-7-12(13-10-11)14-8-4-3-5-9-14/h1,6-7,10H,3-5,8-9H2
• InChIKey: IDHINDRYWQVIPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethynyl-2-(piperidin-1-yl)pyridine
• IUPAC Traditional name: 5-ethynyl-2-(piperidin-1-yl)pyridine
• Synonyms: 5-ethynyl-2-(piperidin-1-yl)pyridine

Database IDs

• CAS Number: 926009-49-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2531931
• LogD (pH = 7.4): 2.4559014
• Log P: 2.4592762
• Molar Refractivity: 55.9575 cm^3
• Polarizability: 21.632313 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%