2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione

• ChemBase ID: 111391
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: O=C1NC(=O)C2CC=CCC12
• 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-1H-isoindole-1,3-dione
• IUPAC Traditional name: 3a,4,7,7a-tetrahydro-2H-isoindole-1,3-dione
• Synonyms: TETRAHYDROPHTHALIMIDE

Database IDs

• CAS Number: 27813-21-4
• EC Number: 248-667-9
• PubChem SID: 162096834
• PubChem CID: 6808

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

Safety Information

• RTECS: GW4635000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22
• Safety Statements: S:36/37/39

DETAILS

MP Biomedicals - 05218991

MP Biomedicals Rare Chemical collection