2-(azetidin-3-yl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 176695
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: c12ccccc1C(=O)N(C2=O)C1CNC1
• Canonical SMILES: O=C1N(C2CNC2)C(=O)c2c1cccc2
• InChI: InChI=1S/C11H10N2O2/c14-10-8-3-1-2-4-9(8)11(15)13(10)7-5-12-6-7/h1-4,7,12H,5-6H2
• InChIKey: CCUNVVKGBQMMQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azetidin-3-yl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(azetidin-3-yl)isoindole-1,3-dione
• Synonyms: 2-(3-Azetidinyl)-1H-isoindol-1,3(2H)-dione; 3-Phthalimidoazetidine

Database IDs

• CAS Number: 104390-83-2
• PubChem SID: 164232605
• PubChem CID: 23042283

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6434968
• LogD (pH = 7.4): -1.2560693
• Log P: 0.44093782
• Molar Refractivity: 54.6371 cm^3
• Polarizability: 20.470093 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate; Methanol

DETAILS

Toronto Research Chemicals - P384600

A useful intermediate in the synthesis of polypeptides.