methyl 2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetate

• ChemBase ID: 44798
• Molecular Formular: C11H9NO4
• Molecular Mass: 219.19346
• Monoisotopic Mass: 219.05315777
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC(=O)OC
• Canonical SMILES: COC(=O)CN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C11H9NO4/c1-16-9(13)6-12-10(14)7-4-2-3-5-8(7)11(12)15/h2-5H,6H2,1H3
• InChIKey: JINKRJDUNDRREU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetate
• IUPAC Traditional name: methyl 2-(1,3-dioxoisoindol-2-yl)acetate
• Synonyms: Methyl 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-acetate; Methyl (1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)acetate; Methyl phthalimid-1-ylacetate; methyl 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetate

Database IDs

• CAS Number: 23244-58-8
• MDL Number: MFCD00158668
• PubChem SID: 162049561
• PubChem CID: 277790

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.54097646
• LogD (pH = 7.4): 0.54097646
• Log P: 0.54097646
• Molar Refractivity: 55.0652 cm^3
• Polarizability: 20.517666 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%