3-ethynylquinoline

• ChemBase ID: 813328
• Molecular Formular: C11H7N
• Molecular Mass: 153.17998
• Monoisotopic Mass: 153.05784923
• SMILES: c1cc2c(cc1)cc(cn2)C#C
• Canonical SMILES: C#Cc1cnc2c(c1)cccc2
• InChI: InChI=1S/C11H7N/c1-2-9-7-10-5-3-4-6-11(10)12-8-9/h1,3-8H
• InChIKey: ASBDHAOKWPWQMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethynylquinoline
• IUPAC Traditional name: 3-ethynylquinoline
• Synonyms: 3-ETHYNYL-QUINOLINE

Database IDs

• CAS Number: 78593-40-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.278189
• LogD (pH = 7.4): 2.2816908
• Log P: 2.2817357
• Molar Refractivity: 45.1516 cm^3
• Polarizability: 19.647116 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%