2-[2-(2-hydroxyethoxy)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 292065
• Molecular Formular: C12H13NO4
• Molecular Mass: 235.23592
• Monoisotopic Mass: 235.0844579
• SMILES: O=C1N(CCOCCO)C(=O)c2c1cccc2
• Canonical SMILES: OCCOCCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C12H13NO4/c14-6-8-17-7-5-13-11(15)9-3-1-2-4-10(9)12(13)16/h1-4,14H,5-8H2
• InChIKey: JBKIFGNPYPHRJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-hydroxyethoxy)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[2-(2-hydroxyethoxy)ethyl]isoindole-1,3-dione
• Synonyms: 2-(2-(2-Hydroxyethoxy)ethyl)isoindoline-1,3-dione

Database IDs

• CAS Number: 69676-63-7
• MDL Number: MFCD06661363
• PubChem SID: 180677596
• PubChem CID: 2755406

CALCULATED PROPERTIES

• Acid pKa: 15.121227
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.18002158
• LogD (pH = 7.4): 0.18002157
• Log P: 0.18002158
• Molar Refractivity: 61.5473 cm^3
• Polarizability: 22.879045 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%