2-[6-(diethylamino)-3-(diethyliminiumyl)-3H-xanthen-9-yl]-5-{[2-(methanesulfonylsulfanyl)ethyl]sulfamoyl}benzene-1-sulfonate

• ChemBase编号: 154089
• 分子式: C30H37N3O8S4
• 平均质量: 695.89008
• 单一同位素质量: 695.14634916
• SMILES: CCN(CC)c1ccc2c(c1)oc1cc(=[N+](CC)CC)ccc1c2c1ccc(cc1S(=O)(=O)[O-])S(=O)(=O)NCCSS(=O)(=O)C
• Canonical SMILES: CCN(c1ccc2c(c1)oc1c(c2c2ccc(cc2S(=O)(=O)[O-])S(=O)(=O)NCCSS(=O)(=O)C)ccc(=[N+](CC)CC)c1)CC
• InChI: InChI=1S/C30H37N3O8S4/c1-6-32(7-2)21-10-13-24-27(18-21)41-28-19-22(33(8-3)9-4)11-14-25(28)30(24)26-15-12-23(20-29(26)45(38,39)40)44(36,37)31-16-17-42-43(5,34)35/h10-15,18-20,31H,6-9,16-17H2,1-5H3
• InChIKey: DZJCGEWZGVLAEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-(diethylamino)-3-(diethyliminiumyl)-3H-xanthen-9-yl]-5-{[2-(methanesulfonylsulfanyl)ethyl]sulfamoyl}benzene-1-sulfonate
• IUPAC传统名: 2-[3-(diethylamino)-6-(diethyliminio)xanthen-9-yl]-5-{[2-(methanesulfonylsulfanyl)ethyl]sulfamoyl}benzenesulfonate
• 别名: MTS-rhodamine; Sulforhodamine methanethiosulfonate; MTSR; 3,6-Bis(diethylamino)-9-[4-[[[2-[(methylsulfonyl)thio]ethyl]amino]sulfonyl]-2-sulfophenyl]xanthylium Inner Salt; Sulfo Rhodamine Methanethiosulfonate, 98%

登记号

• CAS号: 386229-71-6
• MDL号: MFCD16879013
• PubChem SID: 162248228
• PubChem CID: 4611020

理论计算性质

• Acid pKa: -2.3187711
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): 1.4382932
• LogD (pH = 7.4): 1.4592675
• Log P: -1.3772943
• 摩尔折射率: 202.8734 cm^3
• 极化性: 70.91166 Å^3
• 极化表面积: 152.99 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMF; DMSO; Methanol
• 外观: Purple Solid
• 熔点: >260°C
• 荧光: λem 586 nm±15 nm

安全信息

• 保存条件: Amber Vial, -20°C Freezer, Under Inert Atmosphere
• 保存注意事项: Moisture, Light Sensitive
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36
• 安全公开号: 26
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H319
• GHS警示性声明: P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: -20°C

产品相关信息

• 纯度: ≥95% (coupling rate)
• 有效期: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C30H37N3O8S4

详细说明

Toronto Research Chemicals - S699150

A fluoresent compound used for the rapid and selective modification of sulfhydryl groups of enzymes. Fluorescence: max. Abs. 565nm; max. Em. 586nm; e x 10-3: 84

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)