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

• ChemBase ID: 815963
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: c1(cc2c(cc1OC)CCNC2=O)OC
• Canonical SMILES: COc1cc2C(=O)NCCc2cc1OC
• InChI: InChI=1S/C11H13NO3/c1-14-9-5-7-3-4-12-11(13)8(7)6-10(9)15-2/h5-6H,3-4H2,1-2H3,(H,12,13)
• InChIKey: MQKFSXLBPPCAGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-one
• IUPAC Traditional name: 6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-one
• Synonyms: 6,7-DIMETHOXY-3,4-DIHYDRO-2H-ISOQUINOLIN-1-ONE

Database IDs

• CAS Number: 493-49-2

CALCULATED PROPERTIES

• Acid pKa: 14.480371
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.77210796
• LogD (pH = 7.4): 0.77210814
• Log P: 0.77210814
• Molar Refractivity: 56.2691 cm^3
• Polarizability: 21.17258 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%