3',6'-bis(dimethylamino)-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one; N-[2-(methanesulfonylsulfanyl)ethyl]acetamide

• ChemBase编号: 178474
• 分子式: C29H33N3O6S2
• 平均质量: 583.71882
• 单一同位素质量: 583.18107779
• SMILES: c1(ccc2c(c1)Oc1c(C32c2c(C(=O)O3)cccc2)ccc(c1)N(C)C)N(C)C.C(=O)(NCCSS(=O)(=O)C)C
• Canonical SMILES: CN(c1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)N(C)C)C.CC(=O)NCCSS(=O)(=O)C
• InChI: InChI=1S/C24H22N2O3.C5H11NO3S2/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;1-5(7)6-3-4-10-11(2,8)9/h5-14H,1-4H3;3-4H2,1-2H3,(H,6,7)
• InChIKey: XRWWYYMLHIPCSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3',6'-bis(dimethylamino)-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one; N-[2-(methanesulfonylsulfanyl)ethyl]acetamide
• IUPAC传统名: 3',6'-bis(dimethylamino)spiro[2-benzofuran-1,9'-xanthene]-3-one; N-[2-(methanesulfonylsulfanyl)ethyl]acetamide
• 别名: MTS-TAMRA; 2-((5(6)-Tetramethyl-rhodamine)carboxylamino)ethyl Methanethiosulfonate (90%)

登记号

• PubChem SID: 164234384
• PubChem CID: 71752493

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.6958976
• LogD (pH = 7.4): 4.7034645
• Log P: 4.7035613
• 摩尔折射率: 116.1155 cm^3
• 极化性: 42.833286 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dimethyl Sulfoxide; Dimethylformamide; Methanol
• 外观: Red Solid
• 熔点: 186-191°C (dec.)

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• 保存注意事项: Moisture, Light Sensitive

详细说明

Toronto Research Chemicals - T305175

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

参考文献

• 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)