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

• ChemBase ID: 115399
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: c1(=O)c2c(ccn1CCOC)c(O)ccc2
• Canonical SMILES: COCCn1ccc2c(c1=O)cccc2O
• InChI: InChI=1S/C12H13NO3/c1-16-8-7-13-6-5-9-10(12(13)15)3-2-4-11(9)14/h2-6,14H,7-8H2,1H3
• InChIKey: LOBLSHPGHMIEFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652881
• PubChem SID: 162100316
• PubChem CID: 33677135

CALCULATED PROPERTIES

• Acid pKa: 8.704934
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1970959
• LogD (pH = 7.4): 1.1765027
• Log P: 1.1973649
• Molar Refractivity: 61.3569 cm^3
• Polarizability: 22.77945 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.265

Product Information

• Purity: 95+%