9-(4-{3-[(2,5-dioxopyrrolidin-1-yl)oxy]-3-oxopropyl}phenoxycarbonyl)-10-methylacridin-10-ium trifluoromethanesulfonate

• ChemBase ID: 159528
• Molecular Formular: C29H23F3N2O9S
• Molecular Mass: 632.5611296
• Monoisotopic Mass: 632.10763599
• SMILES: c1ccc2c(c1)c(c1c([n+]2C)cccc1)C(=O)Oc1ccc(cc1)CCC(=O)ON1C(=O)CCC1=O.C(F)(F)(F)S(=O)(=O)[O-]
• Canonical SMILES: FC(S(=O)(=O)[O-])(F)F.O=C(ON1C(=O)CCC1=O)CCc1ccc(cc1)OC(=O)c1c2ccccc2[n+](c2c1cccc2)C
• InChI: InChI=1S/C28H23N2O6.CHF3O3S/c1-29-22-8-4-2-6-20(22)27(21-7-3-5-9-23(21)29)28(34)35-19-13-10-18(11-14-19)12-17-26(33)36-30-24(31)15-16-25(30)32;2-1(3,4)8(5,6)7/h2-11,13-14H,12,15-17H2,1H3;(H,5,6,7)/q+1;/p-1
• InChIKey: NFDRKKHKYOEOLR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(4-{3-[(2,5-dioxopyrrolidin-1-yl)oxy]-3-oxopropyl}phenoxycarbonyl)-10-methylacridin-10-ium trifluoromethanesulfonate
• IUPAC Traditional name: 9-(4-{3-[(2,5-dioxopyrrolidin-1-yl)oxy]-3-oxopropyl}phenoxycarbonyl)-10-methylacridin-10-ium triflate
• Synonyms: 4-(2-Succinimidyl-oxycarbonylethyl)-phenyl-10-acridinium-9-carboxylate Triflurormethyl Sulfonate; Acridinium C2 NHS Ester

Database IDs

• CAS Number: 177332-37-5
• PubChem SID: 162253663
• PubChem CID: 46780081

CALCULATED PROPERTIES

• Acid pKa: 17.709066
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.036701456
• LogD (pH = 7.4): -0.036701456
• Log P: -0.036701456
• Molar Refractivity: 130.9772 cm^3
• Polarizability: 52.828327 Å^3
• Polar Surface Area: 93.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Yellow Solid
• Melting Point: 230-232°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - A190925

Acridium Ester Labelled samples can be used for a number of different applications, such as labelling antigens for competitive immunoassays and labled signal antibodies for immunometric assays.

REFERENCES

• Weeks, I., et al. Clin. chem., 29, 1474 (1983)
• Weeks, et al.: Methods Enzymol., 133, 366 (1986)