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

• ChemBase ID: 811964
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: c1cc2c(cc1)C(CNC2=O)C
• Canonical SMILES: O=C1NCC(c2c1cccc2)C
• InChI: InChI=1S/C10H11NO/c1-7-6-11-10(12)9-5-3-2-4-8(7)9/h2-5,7H,6H2,1H3,(H,11,12)
• InChIKey: QWSNVLHWJMUVCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 70079-42-4

CALCULATED PROPERTIES

• Acid pKa: 14.738406
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4524233
• LogD (pH = 7.4): 1.4524235
• Log P: 1.4524235
• Molar Refractivity: 47.8143 cm^3
• Polarizability: 17.950048 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%