2-[(4-benzylmorpholin-2-yl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 61616
• Molecular Formular: C20H20N2O3
• Molecular Mass: 336.3844
• Monoisotopic Mass: 336.14739251
• SMILES: C1(=O)N(C(=O)c2ccccc12)CC1OCCN(C1)Cc1ccccc1
• Canonical SMILES: O=C1N(CC2OCCN(C2)Cc2ccccc2)C(=O)c2c1cccc2
• InChI: InChI=1S/C20H20N2O3/c23-19-17-8-4-5-9-18(17)20(24)22(19)14-16-13-21(10-11-25-16)12-15-6-2-1-3-7-15/h1-9,16H,10-14H2
• InChIKey: YAQSVEHQDFSDCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-benzylmorpholin-2-yl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[(4-benzylmorpholin-2-yl)methyl]isoindole-1,3-dione
• Synonyms: 2-[(4-benzylmorpholin-2-yl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione; 2-[(4-Benzylmorpholin-2-yl)methyl]isoindoline-1,3-dione

Database IDs

• CAS Number: 110859-48-8
• MDL Number: MFCD11101104
• PubChem SID: 162027357
• PubChem CID: 11724560

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4741812
• LogD (pH = 7.4): 2.4515533
• Log P: 2.5014834
• Molar Refractivity: 95.5879 cm^3
• Polarizability: 36.25779 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 3.119

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >90%; 95%