7-methyl-1,2,3,4-tetrahydroisoquinolin-1-one

• ChemBase ID: 811959
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: c1(cc2c(cc1)CCNC2=O)C
• Canonical SMILES: Cc1ccc2c(c1)C(=O)NCC2
• InChI: InChI=1S/C10H11NO/c1-7-2-3-8-4-5-11-10(12)9(8)6-7/h2-3,6H,4-5H2,1H3,(H,11,12)
• InChIKey: WVWNQPALSDVRTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 371756-25-1

CALCULATED PROPERTIES

• Acid pKa: 14.841448
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6008719
• LogD (pH = 7.4): 1.600872
• Log P: 1.600872
• Molar Refractivity: 48.3839 cm^3
• Polarizability: 17.872917 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%