6-methoxy-7-methyl-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 815634
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: c1(cc2c(cc1OC)cc[nH]c2=O)C
• Canonical SMILES: COc1cc2cc[nH]c(=O)c2cc1C
• InChI: InChI=1S/C11H11NO2/c1-7-5-9-8(6-10(7)14-2)3-4-12-11(9)13/h3-6H,1-2H3,(H,12,13)
• InChIKey: CGWGBFQQDBALGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-7-methyl-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 6-methoxy-7-methyl-2H-isoquinolin-1-one
• Synonyms: 6-methoxy-7-methylisoquinolin-1(2H)-one

Database IDs

• CAS Number: 209286-01-1

CALCULATED PROPERTIES

• Acid pKa: 12.845941
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6799798
• LogD (pH = 7.4): 1.6799785
• Log P: 1.6799798
• Molar Refractivity: 54.9402 cm^3
• Polarizability: 20.22618 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%