2,3,3a,4,7,7a-hexahydro(4,4,5,6,7,7-2H6)-1H-isoindole-1,3-dione

• ChemBase ID: 178398
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: C1C=CCC2C1C(=O)NC2=O
• Canonical SMILES: O=C1NC(=O)C2C1CC=CC2
• InChI: InChI=1S/C8H9NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-2,5-6H,3-4H2,(H,9,10,11)
• InChIKey: CIFFBTOJCKSRJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,3a,4,7,7a-hexahydro(4,4,5,6,7,7-^2H₆)-1H-isoindole-1,3-dione
• IUPAC Traditional name: 3a,7a-dihydro(4,4,5,6,7,7-^2H₆)-2H-isoindole-1,3-dione
• Synonyms: 3a,4,7,7a-Tetrahydro-4,7-d2-1H-isoindole-1,3(2H)-dione-4,5,6,7-d4; 4-Cyclohexene-1,2-dicarboximide-d6; 1,2,3,6-Tetrahydrophthalimide-3,3,4,5,6,6-d6

Database IDs

• CAS Number: 1020719-96-3
• PubChem SID: 164234308
• PubChem CID: 45040504

CALCULATED PROPERTIES

• Acid pKa: 10.417695
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.15598558
• LogD (pH = 7.4): 0.15557876
• Log P: 0.15599076
• Molar Refractivity: 39.9468 cm^3
• Polarizability: 15.078897 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: White Solid
• Melting Point: 132-134°C

Safety Information

• Storage Condition: -20°C Freezer