2-(2-ethoxyethyl)-5-hydroxy-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 115386
• Molecular Formular: C13H15NO3
• Molecular Mass: 233.2631
• Monoisotopic Mass: 233.10519335
• SMILES: c1(=O)c2c(ccn1CCOCC)c(O)ccc2
• Canonical SMILES: CCOCCn1ccc2c(c1=O)cccc2O
• InChI: InChI=1S/C13H15NO3/c1-2-17-9-8-14-7-6-10-11(13(14)16)4-3-5-12(10)15/h3-7,15H,2,8-9H2,1H3
• InChIKey: PBFKBCQXQXFPOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986500
• PubChem SID: 162101375
• PubChem CID: 33677098

CALCULATED PROPERTIES

• Acid pKa: 8.704934
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5539038
• LogD (pH = 7.4): 1.5333107
• Log P: 1.5541729
• Molar Refractivity: 66.1055 cm^3
• Polarizability: 24.616047 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.606

Product Information

• Purity: 95+%