2,5-dioxopyrrolidin-1-yl 2-(anthracen-2-yl)acetate

• ChemBase ID: 160723
• Molecular Formular: C20H15NO4
• Molecular Mass: 333.3374
• Monoisotopic Mass: 333.10010797
• SMILES: c1ccc2c(c1)cc1c(c2)ccc(c1)CC(=O)ON1C(=O)CCC1=O
• Canonical SMILES: O=C(ON1C(=O)CCC1=O)Cc1ccc2c(c1)cc1c(c2)cccc1
• InChI: InChI=1S/C20H15NO4/c22-18-7-8-19(23)21(18)25-20(24)10-13-5-6-16-11-14-3-1-2-4-15(14)12-17(16)9-13/h1-6,9,11-12H,7-8,10H2
• InChIKey: UUVIUNATBBMWRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl 2-(anthracen-2-yl)acetate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl 2-(anthracen-2-yl)acetate
• Synonyms: Anthracin-13C6; Green Oil-13C6; NSC 7958-13C6; Paranaphthalene-13C6; Tetra Olive N2G-13C6; Anthracene-13C6

Database IDs

• CAS Number: 189811-60-7
• PubChem SID: 162254858
• PubChem CID: 71313447

CALCULATED PROPERTIES

• Acid pKa: 17.708065
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.959533
• LogD (pH = 7.4): 2.959533
• Log P: 2.959533
• Molar Refractivity: 90.8198 cm^3
• Polarizability: 37.71038 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A678402

Labelled polycyclic aromatic hydrocarbons as micropollutants.

REFERENCES

• Di Toro, D., et al.: Environ. Toxicol. Chem., 19, 1971 (2000)
• Vines, C., et al.: Aquat. Toxicol., 51, 225 (2000)
• Incardona, J., et al.: Toxicol. Appl. Pharmacol., 196, 191 (2000)
• Junghans, M., et al.: Aquat. Toxicol., 76, 93 (2000)