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

• ChemBase ID: 804255
• Molecular Formular: C10H9NO
• Molecular Mass: 159.18456
• Monoisotopic Mass: 159.06841391
• SMILES: c1(cc2c(cc1)cc[nH]c2=O)C
• Canonical SMILES: Cc1ccc2c(c1)c(=O)[nH]cc2
• InChI: InChI=1S/C10H9NO/c1-7-2-3-8-4-5-11-10(12)9(8)6-7/h2-6H,1H3,(H,11,12)
• InChIKey: ZLTCEYHTNOZGIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 7-methyl-2H-isoquinolin-1-one
• Synonyms: 7-METHYLISOQUINOLIN-1(2H)-ONE

Database IDs

• CAS Number: 26829-47-0

CALCULATED PROPERTIES

• Acid pKa: 12.781799
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8376511
• LogD (pH = 7.4): 1.8376495
• Log P: 1.8376511
• Molar Refractivity: 48.477 cm^3
• Polarizability: 17.707111 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%