1-(isoquinolin-1-yl)ethan-1-one

• ChemBase ID: 806357
• Molecular Formular: C11H9NO
• Molecular Mass: 171.19526
• Monoisotopic Mass: 171.06841391
• SMILES: c1cc2c(cc1)ccnc2C(=O)C
• Canonical SMILES: CC(=O)c1nccc2c1cccc2
• InChI: InChI=1S/C11H9NO/c1-8(13)11-10-5-3-2-4-9(10)6-7-12-11/h2-7H,1H3
• InChIKey: UBOQZJCKVLWPLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(isoquinolin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(isoquinolin-1-yl)ethanone
• Synonyms: 1-ACETYLISOQUINOLINE

Database IDs

• CAS Number: 58022-21-2

CALCULATED PROPERTIES

• Acid pKa: 14.925208
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6868361
• LogD (pH = 7.4): 1.6885264
• Log P: 1.688548
• Molar Refractivity: 50.3821 cm^3
• Polarizability: 20.73503 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%