5,6,7,8-tetrahydroisoquinolin-5-one

• ChemBase ID: 806392
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: C1Cc2c(C(=O)C1)ccnc2
• Canonical SMILES: O=C1CCCc2c1ccnc2
• InChI: InChI=1S/C9H9NO/c11-9-3-1-2-7-6-10-5-4-8(7)9/h4-6H,1-3H2
• InChIKey: AGSMKBYNAKIVTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6,7,8-tetrahydroisoquinolin-5-one
• IUPAC Traditional name: 7,8-dihydro-6H-isoquinolin-5-one
• Synonyms: 7,8-DIHYDRO-5(6H)-ISOQUINOLINONE

Database IDs

• CAS Number: 21917-86-2

CALCULATED PROPERTIES

• Acid pKa: 16.385357
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0624124
• LogD (pH = 7.4): 1.0634391
• Log P: 1.0634522
• Molar Refractivity: 42.1698 cm^3
• Polarizability: 16.115145 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%