2-benzyl-octahydro-1H-isoindol-5-one

• ChemBase ID: 271767
• Molecular Formular: C15H19NO
• Molecular Mass: 229.31746
• Monoisotopic Mass: 229.14666423
• SMILES: N1(CC2C(C1)CCC(=O)C2)Cc1ccccc1
• Canonical SMILES: O=C1CCC2C(C1)CN(C2)Cc1ccccc1
• InChI: InChI=1S/C15H19NO/c17-15-7-6-13-10-16(11-14(13)8-15)9-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2
• InChIKey: NFJXWSGDBZJYSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-octahydro-1H-isoindol-5-one
• IUPAC Traditional name: 2-benzyl-hexahydro-1H-isoindol-5-one
• Synonyms: 2-benzyl-octahydro-1H-isoindol-5-one

Database IDs

• MDL Number: MFCD18089423
• PubChem SID: 164327677
• PubChem CID: 50990303

CALCULATED PROPERTIES

• Acid pKa: 19.181894
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.0477958
• LogD (pH = 7.4): 0.3420769
• Log P: 2.2965794
• Molar Refractivity: 69.1261 cm^3
• Polarizability: 27.058523 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.935

Product Information

• Purity: 95%