2,5-dioxopyrrolidin-1-yl acetate 6'-(acetyloxy)-2',7'-dichloro-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3'-yl acetate

• ChemBase ID: 163723
• Molecular Formular: C30H21Cl2NO11
• Molecular Mass: 642.39384
• Monoisotopic Mass: 641.04916586
• SMILES: c1(c(cc2c(c1)Oc1c(cc(c(c1)OC(=O)C)Cl)C12c2c(cccc2)C(=O)O1)Cl)OC(=O)C.CC(=O)ON1C(=O)CCC1=O
• Canonical SMILES: CC(=O)ON1C(=O)CCC1=O.CC(=O)Oc1cc2Oc3cc(OC(=O)C)c(cc3C3(c2cc1Cl)OC(=O)c1c3cccc1)Cl
• InChI: InChI=1S/C24H14Cl2O7.C6H7NO4/c1-11(27)30-21-9-19-15(7-17(21)25)24(14-6-4-3-5-13(14)23(29)33-24)16-8-18(26)22(31-12(2)28)10-20(16)32-19;1-4(8)11-7-5(9)2-3-6(7)10/h3-10H,1-2H3;2-3H2,1H3
• InChIKey: XVSYICLDQRKEPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl acetate 6'-(acetyloxy)-2',7'-dichloro-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3'-yl acetate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl acetate 6'-(acetyloxy)-2',7'-dichloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl acetate
• Synonyms: 1-[[[3',6'-Bis(acetyloxy)-2',7'-dichloro-3-oxospiro[isobenzofuran-1(3H),9'-[9H]xanthen]-5(or 6)-yl]carbonyl]oxy]-2,5-pyrrolidinedione; 5(6)-Carboxy-2',7'-Dichlorofluorescein Diacetate Succinimidyl Ester

Database IDs

• CAS Number: 147265-60-9
• PubChem SID: 162257858
• PubChem CID: 71314530

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.9100847
• LogD (pH = 7.4): 4.9100847
• Log P: 4.9100847
• Molar Refractivity: 119.1327 cm^3
• Polarizability: 45.948307 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - C177910

5(6)-Carboxy-2',7'-Dichlorofluorescein Diacetate Succinimidyl Ester is a substituted dichlorofluorescein compound used for identification of proteins and other species with emissive chelating label.

REFERENCES

• Territo, P. et al.: Appl. Spec., 61, 138 (2007)
• Jobsis, P.D. et al.: J. Micro., 226, 74 (2007)