2-benzyl-octahydro-1H-isoindol-4-one

• ChemBase ID: 44484
• Molecular Formular: C15H19NO
• Molecular Mass: 229.31746
• Monoisotopic Mass: 229.14666423
• SMILES: N1(CC2C(C1)CCCC2=O)Cc1ccccc1
• Canonical SMILES: O=C1CCCC2C1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C15H19NO/c17-15-8-4-7-13-10-16(11-14(13)15)9-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11H2
• InChIKey: CEOKBKQHDGSNSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-octahydro-1H-isoindol-4-one
• IUPAC Traditional name: 2-benzyl-hexahydro-1H-isoindol-4-one
• Synonyms: 2-Benzyloctahydro-4H-isoindol-4-one; 2-benzylhexahydro-1H-isoindol-4(2H)-one; 2-benzyl-octahydro-1H-isoindol-4-one

Database IDs

• CAS Number: 879687-90-8
• MDL Number: MFCD10758102
• PubChem SID: 162049247
• PubChem CID: 43811203

CALCULATED PROPERTIES

• Acid pKa: 18.845837
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.6762163
• LogD (pH = 7.4): 0.7852657
• Log P: 2.6305003
• Molar Refractivity: 69.075 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

• Melting Point: Oil
• Hydrophobicity(logP): 2.508

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 97%