6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-3-one

• ChemBase ID: 308118
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: c12c(cc(c(c1)OC)OC)CNC(=O)C2
• Canonical SMILES: COc1cc2CC(=O)NCc2cc1OC
• InChI: InChI=1S/C11H13NO3/c1-14-9-3-7-5-11(13)12-6-8(7)4-10(9)15-2/h3-4H,5-6H2,1-2H3,(H,12,13)
• InChIKey: FRBTVJSVXIIDIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-3-one
• IUPAC Traditional name: 6,7-dimethoxy-2,4-dihydro-1H-isoquinolin-3-one
• Synonyms: 6,7-dimethoxy-1,4-dihydro-3(2H)-isoquinolinone

Database IDs

• CAS Number: 21763-07-5
• MDL Number: MFCD00183629

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.46361232
• LogD (pH = 7.4): 0.46361214
• Log P: 0.46361232
• Molar Refractivity: 55.5655 cm^3
• Polarizability: 21.379557 Å^3
• Polar Surface Area: 47.56 Å^2