5-methoxy-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 118572
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: c1(=O)c2c(cc[nH]1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1cc[nH]c2=O
• InChI: InChI=1S/C10H9NO2/c1-13-9-4-2-3-8-7(9)5-6-11-10(8)12/h2-6H,1H3,(H,11,12)
• InChIKey: JTIMZAUBSBUCNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 5-methoxy-2H-isoquinolin-1-one
• Synonyms: 5-methoxyisoquinolin-1(2H)-one; 5-METHOXY-2H-ISOQUINOLIN-1-ONE

Database IDs

• CAS Number: 118313-35-2
• MDL Number: MFCD00713157
• PubChem SID: 162098473
• PubChem CID: 928820

CALCULATED PROPERTIES

• Acid pKa: 12.664747
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1665584
• LogD (pH = 7.4): 1.1665564
• Log P: 1.1665585
• Molar Refractivity: 49.899 cm^3
• Polarizability: 18.464642 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.579

Product Information

• Purity: 95+%; 98%