4,5,6,7-tetrahydro-2H-isoindol-4-one

• ChemBase ID: 247375
• Molecular Formular: C8H9NO
• Molecular Mass: 135.16316
• Monoisotopic Mass: 135.06841391
• SMILES: c12c(c[nH]c2)CCCC1=O
• Canonical SMILES: O=C1CCCc2c1c[nH]c2
• InChI: InChI=1S/C8H9NO/c10-8-3-1-2-6-4-9-5-7(6)8/h4-5,9H,1-3H2
• InChIKey: KFLNDCIGSSBKBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6,7-tetrahydro-2H-isoindol-4-one
• IUPAC Traditional name: 2,5,6,7-tetrahydroisoindol-4-one
• Synonyms: 4,5,6,7-tetrahydro-2H-isoindol-4-one; 2,5,6,7-TETRAHYDRO-ISOINDOL-4-ONE

Database IDs

• CAS Number: 113880-79-8
• MDL Number: MFCD05664034
• PubChem SID: 164303285
• PubChem CID: 40427462

CALCULATED PROPERTIES

• Acid pKa: 14.486165
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3610088
• LogD (pH = 7.4): 1.3610088
• Log P: 1.3610088
• Molar Refractivity: 39.0855 cm^3
• Polarizability: 14.725359 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.139

Product Information

• Purity: 95%; 98%