2-ethyl-5-hydroxy-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 115392
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: c1(=O)c2c(ccn1CC)c(O)ccc2
• Canonical SMILES: CCn1ccc2c(c1=O)cccc2O
• InChI: InChI=1S/C11H11NO2/c1-2-12-7-6-8-9(11(12)14)4-3-5-10(8)13/h3-7,13H,2H2,1H3
• InChIKey: HJUMIJQRJWUBED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-5-hydroxy-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 2-ethyl-5-hydroxyisoquinolin-1-one
• Synonyms: 2-ethyl-5-hydroxyisoquinolin-1(2H)-one

Database IDs

• MDL Number: MFCD11986503
• PubChem SID: 162100779
• PubChem CID: 33677122

CALCULATED PROPERTIES

• Acid pKa: 8.7056055
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6008798
• LogD (pH = 7.4): 1.5803175
• Log P: 1.6011484
• Molar Refractivity: 55.062 cm^3
• Polarizability: 20.23242 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.688

Product Information

• Purity: 95+%