6-ethynylquinoline

• ChemBase ID: 292792
• Molecular Formular: C11H7N
• Molecular Mass: 153.17998
• Monoisotopic Mass: 153.05784923
• SMILES: C#Cc1cc2c(cc1)nccc2
• Canonical SMILES: C#Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C11H7N/c1-2-9-5-6-11-10(8-9)4-3-7-12-11/h1,3-8H
• InChIKey: JAZYPFZGQWBPLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethynylquinoline
• IUPAC Traditional name: 6-ethynylquinoline
• Synonyms: 6-Ethynylquinoline

Database IDs

• CAS Number: 78593-41-6
• PubChem SID: 180678323
• PubChem CID: 12678060

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2360914
• LogD (pH = 7.4): 2.2811272
• Log P: 2.2817357
• Molar Refractivity: 45.1516 cm^3
• Polarizability: 19.645744 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%