1-(isoquinolin-3-yl)ethan-1-one

• ChemBase ID: 811927
• Molecular Formular: C11H9NO
• Molecular Mass: 171.19526
• Monoisotopic Mass: 171.06841391
• SMILES: C(=O)(C)c1cc2c(cccc2)cn1
• Canonical SMILES: CC(=O)c1ncc2c(c1)cccc2
• InChI: InChI=1S/C11H9NO/c1-8(13)11-6-9-4-2-3-5-10(9)7-12-11/h2-7H,1H3
• InChIKey: NLMXNLJJYMMQIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(isoquinolin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(isoquinolin-3-yl)ethanone
• Synonyms: 1-ISOQUINOLIN-3-YL-ETHANONE

Database IDs

• CAS Number: 91544-03-5

CALCULATED PROPERTIES

• Acid pKa: 15.017274
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6876068
• LogD (pH = 7.4): 1.6885362
• Log P: 1.688548
• Molar Refractivity: 50.3821 cm^3
• Polarizability: 20.73327 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%