2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)butanedioic acid

• ChemBase ID: 72234
• Molecular Formular: C12H9NO6
• Molecular Mass: 263.20296
• Monoisotopic Mass: 263.04298701
• SMILES: N1(C(=O)c2c(C1=O)cccc2)C(CC(=O)O)C(=O)O
• Canonical SMILES: OC(=O)C(N1C(=O)c2c(C1=O)cccc2)CC(=O)O
• InChI: InChI=1S/C12H9NO6/c14-9(15)5-8(12(18)19)13-10(16)6-3-1-2-4-7(6)11(13)17/h1-4,8H,5H2,(H,14,15)(H,18,19)
• InChIKey: JHEGVHCZUULIPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)butanedioic acid
• IUPAC Traditional name: 2-(1,3-dioxoisoindol-2-yl)butanedioic acid
• Synonyms: 2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)succinic acid

Database IDs

• CAS Number: 42406-53-1
• MDL Number: MFCD00190992
• PubChem SID: 162037333
• PubChem CID: 352648

CALCULATED PROPERTIES

• Acid pKa: 2.917116
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.0003295
• LogD (pH = 7.4): -5.7264104
• Log P: 0.32203475
• Molar Refractivity: 60.8254 cm^3
• Polarizability: 22.788897 Å^3
• Polar Surface Area: 111.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT