3-ethynylisoquinoline

• ChemBase ID: 292963
• Molecular Formular: C11H7N
• Molecular Mass: 153.17998
• Monoisotopic Mass: 153.05784923
• SMILES: C#Cc1cc2c(cccc2)cn1
• Canonical SMILES: C#Cc1ncc2c(c1)cccc2
• InChI: InChI=1S/C11H7N/c1-2-11-7-9-5-3-4-6-10(9)8-12-11/h1,3-8H
• InChIKey: QORFAVRMLCVVPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethynylisoquinoline
• IUPAC Traditional name: 3-ethynylisoquinoline
• Synonyms: 3-Ethynylisoquinoline

Database IDs

• CAS Number: 86520-97-0
• PubChem SID: 180678494
• PubChem CID: 13081751

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2746406
• LogD (pH = 7.4): 2.2816458
• Log P: 2.2817357
• Molar Refractivity: 45.1516 cm^3
• Polarizability: 19.643583 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%