2,5-dioxopyrrolidin-1-yl 2-(2H5)phenoxyacetate

• ChemBase ID: 176493
• Molecular Formular: C12H11NO5
• Molecular Mass: 249.21944
• Monoisotopic Mass: 249.06372246
• SMILES: c1ccccc1OCC(=O)ON1C(=O)CCC1=O
• Canonical SMILES: O=C(ON1C(=O)CCC1=O)COc1ccccc1
• InChI: InChI=1S/C12H11NO5/c14-10-6-7-11(15)13(10)18-12(16)8-17-9-4-2-1-3-5-9/h1-5H,6-8H2
• InChIKey: SMBVSRKAVRAVKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl 2-(^2H₅)phenoxyacetate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl 2-(^2H₅)phenoxyacetate
• Synonyms: Phenoxy-d5-acetic Acid N-Hydroxysuccinimide Ester; 1-[(Phenoxy-d5-acetyl)oxy]-2,5-pyrrolidinedione; N-(Phenoxy-d5-acetoxy)succinimide

Database IDs

• PubChem SID: 164232403
• PubChem CID: 46782725

CALCULATED PROPERTIES

• Acid pKa: 17.702316
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6631432
• LogD (pH = 7.4): 0.6631432
• Log P: 0.6631432
• Molar Refractivity: 59.1596 cm^3
• Polarizability: 23.5063 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Dimethylformamide; Methanol
• Apperance: White Solid