1-(8-hydroxy-1,2-dihydroisoquinolin-2-yl)ethan-1-one

• ChemBase ID: 159100
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: c1cc(c2c(c1)C=CN(C2)C(=O)C)O
• Canonical SMILES: CC(=O)N1C=Cc2c(C1)c(O)ccc2
• InChI: InChI=1S/C11H11NO2/c1-8(13)12-6-5-9-3-2-4-11(14)10(9)7-12/h2-6,14H,7H2,1H3
• InChIKey: TUUVXGSFDPJZOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(8-hydroxy-1,2-dihydroisoquinolin-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(8-hydroxy-1H-isoquinolin-2-yl)ethanone
• Synonyms: 2-Acetyl-3-dehydro-8-isoquinolinol

Database IDs

• PubChem SID: 162253235
• PubChem CID: 71312797

CALCULATED PROPERTIES

• Acid pKa: 9.092939
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.972429
• LogD (pH = 7.4): 0.96387446
• Log P: 0.9725391
• Molar Refractivity: 54.2555 cm^3
• Polarizability: 20.443645 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - A172280

Used in the synthesis of tetrahydroisoquinoline derivatives.