5-ethoxy-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 245527
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: N1C(=O)c2c(C1=O)ccc(c2)OCC
• Canonical SMILES: CCOc1ccc2c(c1)C(=O)NC2=O
• InChI: InChI=1S/C10H9NO3/c1-2-14-6-3-4-7-8(5-6)10(13)11-9(7)12/h3-5H,2H2,1H3,(H,11,12,13)
• InChIKey: TVSKCUHMZOIRNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethoxy-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 5-ethoxy-2H-isoindole-1,3-dione
• Synonyms: 5-ethoxy-2,3-dihydro-1H-isoindole-1,3-dione

Database IDs

• MDL Number: MFCD20728679
• PubChem SID: 164301437
• PubChem CID: 20334671

CALCULATED PROPERTIES

• Acid pKa: 8.410391
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8919952
• LogD (pH = 7.4): 0.8525477
• Log P: 0.8925597
• Molar Refractivity: 50.5266 cm^3
• Polarizability: 18.539593 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.908

Product Information

• Purity: 95%