5-benzyl-octahydropyrrolo[3,4-c]pyrrole-1,3-dione

• ChemBase ID: 112975
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: C12C(C(=O)NC1=O)CN(C2)Cc1ccccc1
• Canonical SMILES: O=C1NC(=O)C2C1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C13H14N2O2/c16-12-10-7-15(8-11(10)13(17)14-12)6-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,14,16,17)
• InChIKey: COFHBZBIKPEYNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-octahydropyrrolo[3,4-c]pyrrole-1,3-dione
• IUPAC Traditional name: 5-benzyl-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-1,3-dione
• Synonyms: 5-benzyl-octahydropyrrolo[3,4-c]pyrrole-1,3-dione

Database IDs

• CAS Number: 848591-86-6
• MDL Number: MFCD09025774
• PubChem SID: 162097668
• PubChem CID: 4564902

CALCULATED PROPERTIES

• Acid pKa: 9.911448
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7923193
• LogD (pH = 7.4): -1.2849835
• Log P: 0.01800923
• Molar Refractivity: 63.0579 cm^3
• Polarizability: 24.568909 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137 °C; 91 - 93°C
• Hydrophobicity(logP): 0.77

Product Information

• Purity: >95%; 95%