2-[3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-2-hydroxypropyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 60622
• Molecular Formular: C19H14N2O5
• Molecular Mass: 350.32486
• Monoisotopic Mass: 350.09027156
• SMILES: c1ccc2c(c1)C(=O)N(C2=O)CC(CN1C(=O)c2c(C1=O)cccc2)O
• Canonical SMILES: OC(CN1C(=O)c2c(C1=O)cccc2)CN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C19H14N2O5/c22-11(9-20-16(23)12-5-1-2-6-13(12)17(20)24)10-21-18(25)14-7-3-4-8-15(14)19(21)26/h1-8,11,22H,9-10H2
• InChIKey: PAMYSJPCAPDCNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-2-hydroxypropyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]isoindole-1,3-dione
• Synonyms: 2,2'-(2-Hydroxypropane-1,3-diyl)bis(1H-isoindole-1,3(2H)-dione)

Database IDs

• MDL Number: MFCD01696968
• PubChem SID: 162026363
• PubChem CID: 97130

CALCULATED PROPERTIES

• Acid pKa: 14.436882
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0323384
• LogD (pH = 7.4): 1.0323383
• Log P: 1.0323384
• Molar Refractivity: 92.4165 cm^3
• Polarizability: 33.764565 Å^3
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false