2-ethynylpiperidine

• ChemBase ID: 799503
• Molecular Formular: C7H11N
• Molecular Mass: 109.16894
• Monoisotopic Mass: 109.08914936
• SMILES: C1CCNC(C1)C#C
• Canonical SMILES: C#CC1CCCCN1
• InChI: InChI=1S/C7H11N/c1-2-7-5-3-4-6-8-7/h1,7-8H,3-6H2
• InChIKey: FOWKJWIPJPYKKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethynylpiperidine
• IUPAC Traditional name: 2-ethynylpiperidine
• Synonyms: 2-ethynylpiperidine

Database IDs

• CAS Number: 959918-17-3

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.176953
• LogD (pH = 7.4): -0.88404864
• Log P: 0.9453378
• Molar Refractivity: 34.0858 cm^3
• Polarizability: 13.338735 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%