2-ethynylquinoline

• ChemBase ID: 806184
• Molecular Formular: C11H7N
• Molecular Mass: 153.17998
• Monoisotopic Mass: 153.05784923
• SMILES: c1cc2c(cc1)ccc(n2)C#C
• Canonical SMILES: C#Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C11H7N/c1-2-10-8-7-9-5-3-4-6-11(9)12-10/h1,3-8H
• InChIKey: KLJNCYLWOJPRSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethynylquinoline
• IUPAC Traditional name: 2-ethynylquinoline
• Synonyms: 2-ETHYNYL-QUINOLINE

Database IDs

• CAS Number: 40176-78-1

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6662216
• LogD (pH = 7.4): 2.667569
• Log P: 2.667586
• Molar Refractivity: 44.7796 cm^3
• Polarizability: 19.649658 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%