ethyl 3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanoate

• ChemBase ID: 798009
• Molecular Formular: C13H13NO4
• Molecular Mass: 247.24662
• Monoisotopic Mass: 247.0844579
• SMILES: O=C1N(C(=O)c2ccccc12)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C13H13NO4/c1-2-18-11(15)7-8-14-12(16)9-5-3-4-6-10(9)13(14)17/h3-6H,2,7-8H2,1H3
• InChIKey: CPLUGKCOXAPMON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanoate
• IUPAC Traditional name: ethyl 3-(1,3-dioxoisoindol-2-yl)propanoate
• Synonyms: 2-Ethoxycarbonyl-ethyl-phthalimide

Database IDs

• CAS Number: 4561-06-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1347972
• LogD (pH = 7.4): 1.1347972
• Log P: 1.1347972
• Molar Refractivity: 64.5132 cm^3
• Polarizability: 24.167505 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%