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

• ChemBase ID: 294936
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: O=C1CCCc2c1cncc2
• Canonical SMILES: O=C1CCCc2c1cncc2
• InChI: InChI=1S/C9H9NO/c11-9-3-1-2-7-4-5-10-6-8(7)9/h4-6H,1-3H2
• InChIKey: WFZAOWUFFCIBNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6,7,8-tetrahydroisoquinolin-8-one
• IUPAC Traditional name: 6,7-dihydro-5H-isoquinolin-8-one
• Synonyms: 6,7-Dihydroisoquinolin-8(5H)-one; 6,7-Dihydro-5H-isoquinolin-8-one

Database IDs

• CAS Number: 21917-88-4
• MDL Number: MFCD07369944
• PubChem SID: 180680467
• PubChem CID: 11105511

CALCULATED PROPERTIES

• Acid pKa: 16.149693
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.056509
• LogD (pH = 7.4): 1.063364
• Log P: 1.0634522
• Molar Refractivity: 42.1698 cm^3
• Polarizability: 16.11503 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%