3',6'-bis(dimethylamino)-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one 2,5-dioxopyrrolidin-1-yl acetate

• ChemBase ID: 178477
• Molecular Formular: C30H29N3O7
• Molecular Mass: 543.56716
• Monoisotopic Mass: 543.20055028
• SMILES: c1(ccc2c(c1)Oc1c(C32c2c(C(=O)O3)cccc2)ccc(c1)N(C)C)N(C)C.CC(=O)ON1C(=O)CCC1=O
• Canonical SMILES: CN(c1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)N(C)C)C.CC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C24H22N2O3.C6H7NO4/c1-25(2)15-9-11-19-21(13-15)28-22-14-16(26(3)4)10-12-20(22)24(19)18-8-6-5-7-17(18)23(27)29-24;1-4(8)11-7-5(9)2-3-6(7)10/h5-14H,1-4H3;2-3H2,1H3
• InChIKey: ZYMUVWVUNJSKIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3',6'-bis(dimethylamino)-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one 2,5-dioxopyrrolidin-1-yl acetate
• IUPAC Traditional name: 3',6'-bis(dimethylamino)spiro[2-benzofuran-1,9'-xanthene]-3-one 2,5-dioxopyrrolidin-1-yl acetate
• Synonyms: 2-[(5(6)-Tetramethylrhodamine]carboxylic Acid N-Hydroxysuccinimide Ester

Database IDs

• CAS Number: 122363-35-3
• PubChem SID: 164234387
• PubChem CID: 45040508

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.6958976
• LogD (pH = 7.4): 4.7034645
• Log P: 4.7035613
• Molar Refractivity: 116.1155 cm^3
• Polarizability: 42.833286 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Purple Solid
• Melting Point: 105-110°C

Safety Information

• Storage Warning: Light Sensitive, Moisture Sensitive

DETAILS

Toronto Research Chemicals - T305250

A fluoresent compound used for the rapid and selective modification of sulfhydryl groups of enzymes.Fluorescence: max. Abs. 535nm; max. Em. 605nm;

REFERENCES

• Stauffer, D.A., and Karlin, A.: Biochemistry, 33, 6840 (1994)
• Yang, N. et al.: Neuron, 16, 113 (1994)
• Kuner, T. et al.: Neuron, 17, 343 (1996)