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

• ChemBase ID: 812583
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: c1cc2c(cc1)CC(=O)NC2
• Canonical SMILES: O=C1NCc2c(C1)cccc2
• InChI: InChI=1S/C9H9NO/c11-9-5-7-3-1-2-4-8(7)6-10-9/h1-4H,5-6H2,(H,10,11)
• InChIKey: MGZGPQCRWVOGFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydroisoquinolin-3-one
• IUPAC Traditional name: 2,4-dihydro-1H-isoquinolin-3-one
• Synonyms: 1,4-DIHYDRO-3(2H)-ISOQUINOLINONE

Database IDs

• CAS Number: 24331-94-0

CALCULATED PROPERTIES

• Acid pKa: 14.317652
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.77895486
• LogD (pH = 7.4): 0.7789548
• Log P: 0.77895486
• Molar Refractivity: 42.6391 cm^3
• Polarizability: 16.323248 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%