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

• ChemBase ID: 159422
• Molecular Formular: C12H11NO4
• Molecular Mass: 233.22004
• Monoisotopic Mass: 233.06880784
• SMILES: c1ccc2c(c1)C(=O)N(C2=O)CCOC(=O)C
• Canonical SMILES: CC(=O)OCCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C12H11NO4/c1-8(14)17-7-6-13-11(15)9-4-2-3-5-10(9)12(13)16/h2-5H,6-7H2,1H3
• InChIKey: FFWAFIBEOZWDJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethyl acetate
• IUPAC Traditional name: 2-(1,3-dioxoisoindol-2-yl)ethyl acetate
• Synonyms: 2-[2-(Acetyloxy)ethyl]-1H-isoindole-1,3(2H)-dione; N-(2-Hydroxyethyl)phthalimide Acetate; N-(2-Acetoxyethyl)phthalimide; N-Acetoxyethylphthalimide; NSC 28603; 1-O-Acetyl-2-N-phthalimidoaminoethanol

Database IDs

• CAS Number: 5466-90-0
• PubChem SID: 162253557
• PubChem CID: 79597

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.66812253
• LogD (pH = 7.4): 0.66812253
• Log P: 0.66812253
• Molar Refractivity: 59.6553 cm^3
• Polarizability: 22.341183 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: White Cyrstalline Solid